PubChemLite - 3beta-acetoxy-11alpha-methoxy-12-ursen-28-oic acid (C34H54O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)OC)C2C1C)C)C(=O)OC

InChI

InChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3

InChIKey

URPWCDDDSKJTOF-UHFFFAOYSA-N

Compound name

methyl 10-acetyloxy-13-methoxy-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-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]+	543.40438	228.1
[M+Na]+	565.38632	231.8
[M-H]-	541.38982	230.6
[M+NH4]+	560.43092	246.5
[M+K]+	581.36026	228.5
[M+H-H2O]+	525.39436	218.6
[M+HCOO]-	587.39530	226.1
[M+CH3COO]-	601.41095	256.6
[M+Na-2H]-	563.37177	225.0
[M]+	542.39655	226.2
[M]-	542.39765	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.40438

228.1

[M+Na]+

565.38632

231.8

[M-H]-

541.38982

230.6

[M+NH4]+

560.43092

246.5

[M+K]+

581.36026

228.5

[M+H-H2O]+

525.39436

218.6

[M+HCOO]-

587.39530

226.1

[M+CH3COO]-

601.41095

256.6

[M+Na-2H]-

563.37177

225.0

[M]+

542.39655

226.2

[M]-

542.39765

226.2

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

3beta-acetoxy-11alpha-methoxy-12-ursen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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