3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-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/C=C(\C)/C=C/C(C(C)(C)O)O)/C)/C

InChI

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

InChIKey

JJPMVSRTRMLHST-KLGGLCJPSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-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]+	585.430276	228.3
[M+Na]+	607.412218	239.6
[M-H]-	583.415724	228.6
[M+NH4]+	602.456823	235.0
[M+K]+	623.386158	240.3
[M+H-H2O]+	567.420260	227.1
[M+HCOO]-	629.421201	232.9
[M+CH3COO]-	643.436851	255.5
[M+Na-2H]-	605.397666	218.8
[M]+	584.42245142	225.1
[M]-	584.42354858	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.430276

228.3

[M+Na]+

607.412218

239.6

[M-H]-

583.415724

228.6

[M+NH4]+

602.456823

235.0

[M+K]+

623.386158

240.3

[M+H-H2O]+

567.420260

227.1

[M+HCOO]-

629.421201

232.9

[M+CH3COO]-

643.436851

255.5

[M+Na-2H]-

605.397666

218.8

[M]+

584.42245142

225.1

[M]-

584.42354858

225.1

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

3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe