PubChemLite - Coflotriol (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)CO)C

InChI

InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h21-24,31-33H,8-18H2,1-7H3

InChIKey

IHSVJVUGVFXDPE-UHFFFAOYSA-N

Compound name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-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]+	459.38328	212.6
[M+Na]+	481.36522	219.8
[M+NH4]+	476.40982	228.7
[M+K]+	497.33916	202.3
[M-H]-	457.36872	214.9
[M+Na-2H]-	479.35067	216.9
[M]+	458.37545	215.2
[M]-	458.37655	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

212.6

[M+Na]+

481.36522

219.8

[M+NH4]+

476.40982

228.7

[M+K]+

497.33916

202.3

[M-H]-

457.36872

214.9

[M+Na-2H]-

479.35067

216.9

[M]+

458.37545

215.2

[M]-

458.37655

215.2

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

Coflotriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe