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
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]+ 499.35708 220.4
[M+Na]+ 521.33902 226.9
[M+NH4]+ 516.38362 223.5
[M+K]+ 537.31296 225.0
[M-H]- 497.34252 219.1
[M+Na-2H]- 519.32447 226.3
[M]+ 498.34925 221.1
[M]- 498.35035 221.1
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.