CID 23643564

Schembl29934388

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

0
References

1
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

patents stripe