PubChemLite - 3beta-3-hydroxy-18-lupen-21-one (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)C)C)C)(C)C)O)C

InChI

InChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3

InChIKey

FLGCQFQUEPUAMZ-UHFFFAOYSA-N

Compound name

9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

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]+	441.37270	211.3
[M+Na]+	463.35464	218.6
[M+NH4]+	458.39924	226.9
[M+K]+	479.32858	203.9
[M-H]-	439.35814	213.8
[M+Na-2H]-	461.34009	214.1
[M]+	440.36487	213.8
[M]-	440.36597	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

211.3

[M+Na]+

463.35464

218.6

[M+NH4]+

458.39924

226.9

[M+K]+

479.32858

203.9

[M-H]-

439.35814

213.8

[M+Na-2H]-

461.34009

214.1

[M]+

440.36487

213.8

[M]-

440.36597

213.8

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

3beta-3-hydroxy-18-lupen-21-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe