PubChemLite - 3-benzoyloxy-6-oxo-12-ursen-28-oic acid (C37H50O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)

InChIKey

WTRSURIFLHBSLZ-UHFFFAOYSA-N

Compound name

10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-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]+	575.37312	238.2
[M+Na]+	597.35506	241.6
[M-H]-	573.35856	242.3
[M+NH4]+	592.39966	253.6
[M+K]+	613.32900	236.7
[M+H-H2O]+	557.36310	225.4
[M+HCOO]-	619.36404	235.1
[M+CH3COO]-	633.37969	241.0
[M+Na-2H]-	595.34051	234.4
[M]+	574.36529	232.3
[M]-	574.36639	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.37312

238.2

[M+Na]+

597.35506

241.6

[M-H]-

573.35856

242.3

[M+NH4]+

592.39966

253.6

[M+K]+

613.32900

236.7

[M+H-H2O]+

557.36310

225.4

[M+HCOO]-

619.36404

235.1

[M+CH3COO]-

633.37969

241.0

[M+Na-2H]-

595.34051

234.4

[M]+

574.36529

232.3

[M]-

574.36639

232.3

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

3-benzoyloxy-6-oxo-12-ursen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe