CID 170455972

(2e,4z,6s,7s,8e,10s,11r,12s,14s,15r)-15-(5-amino-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-carbamoyloxy-6,11,12,15-tetramethoxy-2,8,10,14-tetramethylpentadeca-2,4,8-trienoic acid

Structural Information

Molecular Formula
C30H44N2O10
SMILES
C[C@@H](C[C@@H]([C@@H]([C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(/C)\C(=O)O)OC)OC(=O)N)OC)OC)[C@H](C1=CC(=O)C=C(C1=O)N)OC
InChI
InChI=1S/C30H44N2O10/c1-16(29(35)36)10-9-11-23(38-5)28(42-30(32)37)18(3)12-17(2)27(41-8)24(39-6)13-19(4)26(40-7)21-14-20(33)15-22(31)25(21)34/h9-12,14-15,17,19,23-24,26-28H,13,31H2,1-8H3,(H2,32,37)(H,35,36)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
InChIKey
VUNCTBDXIOZEMN-BVXDHVRPSA-N
Compound name
(2E,4Z,6S,7S,8E,10S,11R,12S,14S,15R)-15-(5-amino-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-carbamoyloxy-6,11,12,15-tetramethoxy-2,8,10,14-tetramethylpentadeca-2,4,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2996 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.306876 224.6
[M+Na]+ 615.288818 237.4
[M-H]- 591.292324 236.4
[M+NH4]+ 610.333423 241.0
[M+K]+ 631.262758 233.9
[M+H-H2O]+ 575.296860 228.9
[M+HCOO]- 637.297801 214.6
[M+CH3COO]- 651.313451 267.4
[M+Na-2H]- 613.274266 217.5
[M]+ 592.29905142 219.9
[M]- 592.30014858 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.