CID 171120266

Gemmatoxanthin

Structural Information

Molecular Formula
C41H56O4
SMILES
C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C/C=C(\C)/C=C/CC(C)(C)OC)\C=O)/C)/C)/CC/C=C(\C)/C(=O)O
InChI
InChI=1S/C41H56O4/c1-33(20-12-21-35(3)22-13-23-36(4)24-14-28-38(6)40(43)44)18-10-11-19-34(2)25-15-29-39(32-42)30-16-26-37(5)27-17-31-41(7,8)45-9/h10-12,15-21,23,25-30,32H,13-14,22,24,31H2,1-9H3,(H,43,44)/b11-10+,20-12+,25-15+,27-17+,30-16+,33-18+,34-19+,35-21+,36-23+,37-26+,38-28+,39-29-
InChIKey
DWWQBEVKIYCHKM-UPZSSPOJSA-N
Compound name
(2E,6E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-23-formyl-31-methoxy-2,6,10,14,19,27,31-heptamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.41785 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.42513 238.9
[M+Na]+ 635.40707 252.6
[M-H]- 611.41057 242.1
[M+NH4]+ 630.45167 253.8
[M+K]+ 651.38101 255.0
[M+H-H2O]+ 595.41511 240.3
[M+HCOO]- 657.41605 238.1
[M+CH3COO]- 671.43170 262.4
[M+Na-2H]- 633.39252 231.2
[M]+ 612.41730 238.7
[M]- 612.41840 238.7
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.