PubChemLite - 3,1'-(oh)2-gamma-carotene (C40H58O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(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)/CCCC(C)(C)O)/C)/C

InChI

InChI=1S/C40H58O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-15,17-24,26-27,37,41-42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1

InChIKey

WDDWAHBJFHEOHV-PNZNGZNDSA-N

Compound name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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]+	571.45094	231.1
[M+Na]+	593.43288	242.9
[M-H]-	569.43638	229.0
[M+NH4]+	588.47748	237.5
[M+K]+	609.40682	243.5
[M+H-H2O]+	553.44092	240.3
[M+HCOO]-	615.44186	238.9
[M+CH3COO]-	629.45751	256.1
[M+Na-2H]-	591.41833	230.9
[M]+	570.44311	229.3
[M]-	570.44421	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.45094

231.1

[M+Na]+

593.43288

242.9

[M-H]-

569.43638

229.0

[M+NH4]+

588.47748

237.5

[M+K]+

609.40682

243.5

[M+H-H2O]+

553.44092

240.3

[M+HCOO]-

615.44186

238.9

[M+CH3COO]-

629.45751

256.1

[M+Na-2H]-

591.41833

230.9

[M]+

570.44311

229.3

[M]-

570.44421

229.3

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

3,1'-(oh)2-gamma-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe