PubChemLite - Rhodopinol (C40H58O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/CO)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)/C)/C)/C)C

InChI

InChI=1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+

InChIKey

XMXRPRQNVZIVTC-XQHLYSSHSA-N

Compound name

(2E,3E,5E,7E,9E)-6,10,14-trimethyl-2-[(2E,4E,6E,8E,10E,12E)-5,9,13,17-tetramethyloctadeca-2,4,6,8,10,12,16-heptaenylidene]pentadeca-3,5,7,9-tetraene-1,14-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]+	571.45094	232.3
[M+Na]+	593.43288	244.6
[M-H]-	569.43638	231.3
[M+NH4]+	588.47748	241.1
[M+K]+	609.40682	247.1
[M+H-H2O]+	553.44092	231.6
[M+HCOO]-	615.44186	231.1
[M+CH3COO]-	629.45751	254.5
[M+Na-2H]-	591.41833	223.5
[M]+	570.44311	230.3
[M]-	570.44421	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.45094

232.3

[M+Na]+

593.43288

244.6

[M-H]-

569.43638

231.3

[M+NH4]+

588.47748

241.1

[M+K]+

609.40682

247.1

[M+H-H2O]+

553.44092

231.6

[M+HCOO]-

615.44186

231.1

[M+CH3COO]-

629.45751

254.5

[M+Na-2H]-

591.41833

223.5

[M]+

570.44311

230.3

[M]-

570.44421

230.3

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

Rhodopinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe