Spectrum CCMSLIB00000001581 for Palmyramide A

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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
InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40)/t23-,25-,26-,27+,28-,29+/m0/s1
QXWOTWUQMDHDCF-UEPNLWJJSA-N
C36H53N3O9
671.378180276
O=C1OC(C(=O)N2CCCC2C(=O)N(C)C(C(O)=NC(C(=O)OC(CCC)C(C(=O)OC1C)(C)C)C(C)C)C(C)C)CC=3C=CC=CC3

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Ion Trap
0.0
0
20121108_Amanda_Ger_PalmyramideA_MH_672_qb.1.1..mgf
MS2
GNPS-LIBRARY
Amanda, Gerwick, zhz077
positive
1.7093779924870791
0.3808234509736164
672.1
[M+H]+
425.7555066209551 ppm
-0.2861502759999439 Da