PubChemLite - (3s,3'r,4xi)-beta,beta-carotene-3,3',4-triol (C40H56O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(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(C(CC2(C)C)O)O)C)/C)/C

InChI

InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+

InChIKey

RNQDFWZVKBSPOZ-ROKXECAJSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-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]+	585.43028	251.7
[M+Na]+	607.41222	257.2
[M+NH4]+	602.45682	242.9
[M+K]+	623.38616	246.0
[M-H]-	583.41572	250.0
[M+Na-2H]-	605.39767	250.2
[M]+	584.42245	251.6
[M]-	584.42355	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

251.7

[M+Na]+

607.41222

257.2

[M+NH4]+

602.45682

242.9

[M+K]+

623.38616

246.0

[M-H]-

583.41572

250.0

[M+Na-2H]-

605.39767

250.2

[M]+

584.42245

251.6

[M]-

584.42355

251.6

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

(3s,3'r,4xi)-beta,beta-carotene-3,3',4-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe