CID 23643564

Phomopsin b

Structural Information

Molecular Formula
C36H46N6O12
SMILES
CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](OC3=C(C=CC(=C3)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)O)(C)CC)/C
InChI
InChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+/t21-,25-,27-,28-,29+,36+/m0/s1
InChIKey
FHJKRASPFQAQCV-MJWOKYSHSA-N
Compound name
(E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

5
Patents

754.3174 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.32468 268.9
[M+Na]+ 777.30662 268.9
[M-H]- 753.31012 266.8
[M+NH4]+ 772.35122 268.5
[M+K]+ 793.28056 256.1
[M+H-H2O]+ 737.31466 243.6
[M+HCOO]- 799.31560 269.3
[M+CH3COO]- 813.33125 272.3
[M+Na-2H]- 775.29207 286.1
[M]+ 754.31685 289.1
[M]- 754.31795 289.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.