PubChemLite - Schembl29750407 (C40H58O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=C[C@@H](CC2(C)C)O)C)\CO)/C)/C

InChI

InChI=1S/C40H58O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,35-36,38,41-43H,21,23-24,26-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1

InChIKey

DWXWYZRWDWRGBJ-NJTXIUSISA-N

Compound name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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]+	587.44588	246.3
[M+Na]+	609.42782	245.6
[M-H]-	585.43132	245.2
[M+NH4]+	604.47242	252.2
[M+K]+	625.40176	235.3
[M+H-H2O]+	569.43586	240.9
[M+HCOO]-	631.43680	249.8
[M+CH3COO]-	645.45245	258.3
[M+Na-2H]-	607.41327	231.4
[M]+	586.43805	242.3
[M]-	586.43915	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.44588

246.3

[M+Na]+

609.42782

245.6

[M-H]-

585.43132

245.2

[M+NH4]+

604.47242

252.2

[M+K]+

625.40176

235.3

[M+H-H2O]+

569.43586

240.9

[M+HCOO]-

631.43680

249.8

[M+CH3COO]-

645.45245

258.3

[M+Na-2H]-

607.41327

231.4

[M]+

586.43805

242.3

[M]-

586.43915

242.3

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

Schembl29750407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe