CID 131751556

Trans-geranylgeranylbixin

Structural Information

Molecular Formula
C45H62O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C\COC(=O)/C=C\C(=C/C=C/C(=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C/C(=O)OC)/C)\C)/C)/C)/C)C
InChI
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-
InChIKey
DFRROFUPJNRAIP-UGJJRUAASA-N
Compound name
1-O-methyl 20-O-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.4648 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.47208 256.5
[M+Na]+ 689.45402 272.5
[M-H]- 665.45752 260.1
[M+NH4]+ 684.49862 275.6
[M+K]+ 705.42796 275.5
[M+H-H2O]+ 649.46206 261.6
[M+HCOO]- 711.46300 251.3
[M+CH3COO]- 725.47865 274.3
[M+Na-2H]- 687.43947 249.1
[M]+ 666.46425 256.0
[M]- 666.46535 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.