Spectrum JEL00035 for Bradykinin fragment 2-9

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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
Natural Product
InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
ZZHVXIPXTCBVBE-POFDKVPJSA-N
C44H61N11O10
903.460287152
O=C(O)C(N=C(O)C(N=C(O)C1N(C(=O)C(N=C(O)C(N=C(O)CN=C(O)C2N(C(=O)C3NCCC3)CCC2)CC=4C=CC=CC4)CO)CCC1)CC=5C=CC=CC5)CCCNC(=N)N

Mass Spectral Metadata

NameValue
903.46029
JMS-S3000
JEL00035
2016.01.19 (Created 2012.06.18)
JEOL Ltd.
CC BY-NC-SA
Copyright (c) 2012 JEOL Ltd.
MALDI-TOFTOF
MS2
positive
4.005799384167799
0.8489563086550702
904.46756
[M+H]+
0.7707871799511543 ppm
-6.971519999297016E-4 Da