PubChemLite - 7,8-dihydro-beta-carotene (C40H58)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C

InChI

InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+

InChIKey

ZWHNFQQCBBBUHX-RQJQFHIYSA-N

Compound name

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohexene

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]+	539.46114	246.8
[M+Na]+	561.44308	254.3
[M+NH4]+	556.48768	253.0
[M+K]+	577.41702	239.9
[M-H]-	537.44658	248.3
[M+Na-2H]-	559.42853	248.6
[M]+	538.45331	248.3
[M]-	538.45441	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.46114

246.8

[M+Na]+

561.44308

254.3

[M+NH4]+

556.48768

253.0

[M+K]+

577.41702

239.9

[M-H]-

537.44658

248.3

[M+Na-2H]-

559.42853

248.6

[M]+

538.45331

248.3

[M]-

538.45441

248.3

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

7,8-dihydro-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe