Chi,chi-caroten-18-ol (C40H48O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)CO)C)C)/C)/C)C)C

InChI

InChI=1S/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,24-21+,29-14+,30-15+,31-18+,32-19+

InChIKey

SJKJBVOTEODSQI-PRJKQOPHSA-N

Compound name

[2,3-dimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenyl]methanol

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]+	545.377816	241.0
[M+Na]+	567.359758	243.6
[M-H]-	543.363264	244.0
[M+NH4]+	562.404363	246.3
[M+K]+	583.333698	230.8
[M+H-H2O]+	527.367800	232.1
[M+HCOO]-	589.368741	253.1
[M+CH3COO]-	603.384391	256.5
[M+Na-2H]-	565.345206	226.7
[M]+	544.36999142	241.8
[M]-	544.37108858	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.377816

241.0

[M+Na]+

567.359758

243.6

[M-H]-

543.363264

244.0

[M+NH4]+

562.404363

246.3

[M+K]+

583.333698

230.8

[M+H-H2O]+

527.367800

232.1

[M+HCOO]-

589.368741

253.1

[M+CH3COO]-

603.384391

256.5

[M+Na-2H]-

565.345206

226.7

[M]+

544.36999142

241.8

[M]-

544.37108858

241.8

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

Chi,chi-caroten-18-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe