PubChemLite - 4,4-dihydroxy-beta-carotene (C40H56O2)

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/C2=C(C(CCC2(C)C)(O)O)C)/C)/C

InChI

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)40(41,42)29-28-39(37,9)10/h11-14,16-21,23-26,41-42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

NMQZISAUULLQSP-QQGJMDNJSA-N

Compound name

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-ene-1,1-diol

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]+	569.43532	237.2
[M+Na]+	591.41726	237.7
[M-H]-	567.42076	237.7
[M+NH4]+	586.46186	246.5
[M+K]+	607.39120	227.3
[M+H-H2O]+	551.42530	232.6
[M+HCOO]-	613.42624	242.5
[M+CH3COO]-	627.44189	255.1
[M+Na-2H]-	589.40271	224.9
[M]+	568.42749	233.0
[M]-	568.42859	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

237.2

[M+Na]+

591.41726

237.7

[M-H]-

567.42076

237.7

[M+NH4]+

586.46186

246.5

[M+K]+

607.39120

227.3

[M+H-H2O]+

551.42530

232.6

[M+HCOO]-

613.42624

242.5

[M+CH3COO]-

627.44189

255.1

[M+Na-2H]-

589.40271

224.9

[M]+

568.42749

233.0

[M]-

568.42859

233.0

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

4,4-dihydroxy-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe