PubChemLite - 3-oxo-12,18-ursadien-28-oic acid (C30H44O3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2=C1C)C)C(=O)O

InChI

InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33)

InChIKey

SHLWEZVZPAYIHX-UHFFFAOYSA-N

Compound name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13-dodecahydropicene-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]+	453.33632	209.5
[M+Na]+	475.31826	215.4
[M-H]-	451.32176	212.2
[M+NH4]+	470.36286	231.0
[M+K]+	491.29220	209.3
[M+H-H2O]+	435.32630	199.6
[M+HCOO]-	497.32724	209.9
[M+CH3COO]-	511.34289	215.2
[M+Na-2H]-	473.30371	208.9
[M]+	452.32849	203.5
[M]-	452.32959	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

209.5

[M+Na]+

475.31826

215.4

[M-H]-

451.32176

212.2

[M+NH4]+

470.36286

231.0

[M+K]+

491.29220

209.3

[M+H-H2O]+

435.32630

199.6

[M+HCOO]-

497.32724

209.9

[M+CH3COO]-

511.34289

215.2

[M+Na-2H]-

473.30371

208.9

[M]+

452.32849

203.5

[M]-

452.32959

203.5

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

3-oxo-12,18-ursadien-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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