CID 14160632

Cochloxanthin

Structural Information

Molecular Formula
C30H38O4
SMILES
CC1=CC(=O)CC(C1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C)O)(C)C
InChI
InChI=1S/C30H38O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-20,34H,21H2,1-7H3,(H,32,33)/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,25-17+
InChIKey
GEXJMFRWDKABED-ILNMZGKRSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.277 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.28428 209.6
[M+Na]+ 485.26622 212.1
[M-H]- 461.26972 208.2
[M+NH4]+ 480.31082 220.9
[M+K]+ 501.24016 204.1
[M+H-H2O]+ 445.27426 206.1
[M+HCOO]- 507.27520 219.3
[M+CH3COO]- 521.29085 231.9
[M+Na-2H]- 483.25167 200.4
[M]+ 462.27645 207.8
[M]- 462.27755 207.8
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.