PubChemLite - (3xi,16xi,21xi)-12-ursene-3,16,21-triol (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)C)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O3/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(33)28(25,6)15-20(17)31/h9,17-18,20-25,31-33H,10-16H2,1-8H3

InChIKey

ILMQWRCMVKIVFV-UHFFFAOYSA-N

Compound name

1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,5,10-triol

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	213.8
[M+Na]+	481.36522	221.8
[M+NH4]+	476.40982	228.8
[M+K]+	497.33916	205.8
[M-H]-	457.36872	216.3
[M+Na-2H]-	479.35067	216.4
[M]+	458.37545	216.4
[M]-	458.37655	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

213.8

[M+Na]+

481.36522

221.8

[M+NH4]+

476.40982

228.8

[M+K]+

497.33916

205.8

[M-H]-

457.36872

216.3

[M+Na-2H]-

479.35067

216.4

[M]+

458.37545

216.4

[M]-

458.37655

216.4

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

(3xi,16xi,21xi)-12-ursene-3,16,21-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe