CID 5280791

Gamma-carotene

Structural Information

Molecular Formula
C40H56
SMILES
CC1=C(C(CCC1)(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)/CCC=C(C)C)/C)/C
InChI
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKey
HRQKOYFGHJYEFS-BXOLYSJBSA-N
Compound name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1141
Patents

536.4382 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.44548 239.2
[M+Na]+ 559.42742 237.3
[M-H]- 535.43092 238.3
[M+NH4]+ 554.47202 241.4
[M+K]+ 575.40136 225.2
[M+H-H2O]+ 519.43546 232.8
[M+HCOO]- 581.43640 240.0
[M+CH3COO]- 595.45205 254.8
[M+Na-2H]- 557.41287 223.4
[M]+ 536.43765 236.5
[M]- 536.43875 236.5
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.