PubChemLite - Ambolic acid (C31H50O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

InChI

InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)

InChIKey

FCQSIIVNJCMJLB-UHFFFAOYSA-N

Compound name

6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methyl-3-methylideneheptanoic 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]+	471.38328	213.8
[M+Na]+	493.36522	216.5
[M-H]-	469.36872	215.9
[M+NH4]+	488.40982	229.6
[M+K]+	509.33916	213.1
[M+H-H2O]+	453.37326	211.1
[M+HCOO]-	515.37420	211.1
[M+CH3COO]-	529.38985	239.3
[M+Na-2H]-	491.35067	208.5
[M]+	470.37545	211.9
[M]-	470.37655	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

213.8

[M+Na]+

493.36522

216.5

[M-H]-

469.36872

215.9

[M+NH4]+

488.40982

229.6

[M+K]+

509.33916

213.1

[M+H-H2O]+

453.37326

211.1

[M+HCOO]-

515.37420

211.1

[M+CH3COO]-

529.38985

239.3

[M+Na-2H]-

491.35067

208.5

[M]+

470.37545

211.9

[M]-

470.37655

211.9

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

Ambolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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