PubChemLite - Faradiol laurate (C42H72O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C)C

InChI

InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3

InChIKey

NKKIRZWINJADJC-UHFFFAOYSA-N

Compound name

(8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) dodecanoate

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]+	625.55544	256.5
[M+Na]+	647.53738	256.5
[M-H]-	623.54088	255.7
[M+NH4]+	642.58198	270.9
[M+K]+	663.51132	249.4
[M+H-H2O]+	607.54542	245.3
[M+HCOO]-	669.54636	250.7
[M+CH3COO]-	683.56201	272.1
[M+Na-2H]-	645.52283	248.9
[M]+	624.54761	253.1
[M]-	624.54871	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.55544

256.5

[M+Na]+

647.53738

256.5

[M-H]-

623.54088

255.7

[M+NH4]+

642.58198

270.9

[M+K]+

663.51132

249.4

[M+H-H2O]+

607.54542

245.3

[M+HCOO]-

669.54636

250.7

[M+CH3COO]-

683.56201

272.1

[M+Na-2H]-

645.52283

248.9

[M]+

624.54761

253.1

[M]-

624.54871

253.1

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

Faradiol laurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe