PubChemLite - Acetylursolic acid (C32H50O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

InChIKey

PHFUCJXOLZAQNH-UHFFFAOYSA-N

Compound name

10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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]+	499.37818	220.6
[M+Na]+	521.36012	224.2
[M-H]-	497.36362	222.1
[M+NH4]+	516.40472	240.0
[M+K]+	537.33406	219.4
[M+H-H2O]+	481.36816	211.4
[M+HCOO]-	543.36910	217.8
[M+CH3COO]-	557.38475	246.4
[M+Na-2H]-	519.34557	217.8
[M]+	498.37035	214.7
[M]-	498.37145	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

220.6

[M+Na]+

521.36012

224.2

[M-H]-

497.36362

222.1

[M+NH4]+

516.40472

240.0

[M+K]+

537.33406

219.4

[M+H-H2O]+

481.36816

211.4

[M+HCOO]-

543.36910

217.8

[M+CH3COO]-

557.38475

246.4

[M+Na-2H]-

519.34557

217.8

[M]+

498.37035

214.7

[M]-

498.37145

214.7

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

Acetylursolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe