Spectrum JEL00008 for P14R

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Non-Natural Product
InChI=1S/C76H112N18O16/c77-76(78)80-32-2-17-47(75(109)110)81-61(95)48-18-3-33-82(48)63(97)50-20-5-35-84(50)65(99)52-22-7-37-86(52)67(101)54-24-9-39-88(54)69(103)56-26-11-41-90(56)71(105)58-28-13-43-92(58)73(107)60-30-15-45-94(60)74(108)59-29-14-44-93(59)72(106)57-27-12-42-91(57)70(104)55-25-10-40-89(55)68(102)53-23-8-38-87(53)66(100)51-21-6-36-85(51)64(98)49-19-4-34-83(49)62(96)46-16-1-31-79-46/h46-60,79H,1-45H2,(H,81,95)(H,109,110)(H4,77,78,80)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
AMBNRFRUCBCQJU-UQJSGETGSA-N
C76H112N18O16
1532.850369504
O=C(O)C(N=C(O)C1N(C(=O)C2N(C(=O)C3N(C(=O)C4N(C(=O)C5N(C(=O)C6N(C(=O)C7N(C(=O)C8N(C(=O)C9N(C(=O)C%10N(C(=O)C%11N(C(=O)C%12N(C(=O)C%13N(C(=O)C%14NCCC%14)CCC%13)CCC%12)CCC%11)CCC%10)CCC9)CCC8)CCC7)CCC6)CCC5)CCC4)CCC3)CCC2)CCC1)CCCNC(=N)N

Mass Spectral Metadata

NameValue
JEL00008
2016.01.19 (Created 2012.06.18)
JEOL Ltd.
CC BY-NC-SA
Copyright (c) 2012 JEOL Ltd.
1532.85037
JMS-S3000
MALDI-TOFTOF
MS2
positive
3.5299280670570483
0.9328095070653363
1533.85765
[M+H]+
0.4495228092811203 ppm
-6.895039998653374E-4 Da