CID 50986066

Apo-4'-lycopenoate

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
3
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]+ 499.35708 219.9
[M+Na]+ 521.33902 235.3
[M-H]- 497.34252 220.8
[M+NH4]+ 516.38362 231.7
[M+K]+ 537.31296 234.5
[M+H-H2O]+ 481.34706 223.3
[M+HCOO]- 543.34800 219.9
[M+CH3COO]- 557.36365 242.5
[M+Na-2H]- 519.32447 214.4
[M]+ 498.34925 218.0
[M]- 498.35035 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.