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	223.5
[M+Na]+	521.36012	230.2
[M+NH4]+	516.40472	237.5
[M+K]+	537.33406	214.8
[M-H]-	497.36362	225.3
[M+Na-2H]-	519.34557	225.9
[M]+	498.37035	225.6
[M]-	498.37145	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

223.5

[M+Na]+

521.36012

230.2

[M+NH4]+

516.40472

237.5

[M+K]+

537.33406

214.8

[M-H]-

497.36362

225.3

[M+Na-2H]-

519.34557

225.9

[M]+

498.37035

225.6

[M]-

498.37145

225.6

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