CID 50986066

Apo-4'-lycopenoic acid

Structural Information

Molecular Formula
C35H46O2
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C)/C)C
InChI
InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+
InChIKey
AWXQRWPOQLJGPZ-MTXADBHRSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,26-dodecaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

498.3498 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.357076 219.9
[M+Na]+ 521.339018 235.3
[M-H]- 497.342524 220.8
[M+NH4]+ 516.383623 231.7
[M+K]+ 537.312958 234.5
[M+H-H2O]+ 481.347060 223.3
[M+HCOO]- 543.348001 219.9
[M+CH3COO]- 557.363651 242.5
[M+Na-2H]- 519.324466 214.4
[M]+ 498.34925142 218.0
[M]- 498.35034858 218.0
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.