Methyl 3-oxo-12-oleanen-28-oate (C31H48O3)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)OC)C

InChI

InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3

InChIKey

PPMUFCXCVKVCSV-UHFFFAOYSA-N

Compound name

methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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]+	469.36763	212.1
[M+Na]+	491.34957	217.5
[M-H]-	467.35307	215.4
[M+NH4]+	486.39417	235.1
[M+K]+	507.32351	212.2
[M+H-H2O]+	451.35761	201.1
[M+HCOO]-	513.35855	212.3
[M+CH3COO]-	527.37420	217.6
[M+Na-2H]-	489.33502	212.0
[M]+	468.35980	206.8
[M]-	468.36090	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.36763

212.1

[M+Na]+

491.34957

217.5

[M-H]-

467.35307

215.4

[M+NH4]+

486.39417

235.1

[M+K]+

507.32351

212.2

[M+H-H2O]+

451.35761

201.1

[M+HCOO]-

513.35855

212.3

[M+CH3COO]-

527.37420

217.6

[M+Na-2H]-

489.33502

212.0

[M]+

468.35980

206.8

[M]-

468.36090

206.8

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

Methyl 3-oxo-12-oleanen-28-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe