PubChemLite - Gamma-carotene (C40H56)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.44548	247.6
[M+Na]+	559.42742	240.7
[M+NH4]+	554.47202	235.0
[M+K]+	575.40136	237.8
[M-H]-	535.43092	228.7
[M+Na-2H]-	557.41287	245.0
[M]+	536.43765	234.1
[M]-	536.43875	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.44548

247.6

[M+Na]+

559.42742

240.7

[M+NH4]+

554.47202

235.0

[M+K]+

575.40136

237.8

[M-H]-

535.43092

228.7

[M+Na-2H]-

557.41287

245.0

[M]+

536.43765

234.1

[M]-

536.43875

234.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gamma-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe