PubChemLite - 3-o-hexanoyloleanolic acid (C36H58O4)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C

InChI

InChI=1S/C36H58O4/c1-9-10-11-12-29(37)40-28-16-17-33(6)26(32(28,4)5)15-18-35(8)27(33)14-13-24-25-23-31(2,3)19-21-36(25,30(38)39)22-20-34(24,35)7/h13,25-28H,9-12,14-23H2,1-8H3,(H,38,39)/t25?,26?,27?,28-,33-,34+,35+,36-/m0/s1

InChIKey

OPCXBGRMCLCAGQ-IQQJSSGUSA-N

Compound name

(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,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]+	555.44081	234.7
[M+Na]+	577.42275	237.1
[M-H]-	553.42625	235.1
[M+NH4]+	572.46735	253.2
[M+K]+	593.39669	231.9
[M+H-H2O]+	537.43079	224.4
[M+HCOO]-	599.43173	230.6
[M+CH3COO]-	613.44738	255.3
[M+Na-2H]-	575.40820	231.7
[M]+	554.43298	230.2
[M]-	554.43408	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.44081

234.7

[M+Na]+

577.42275

237.1

[M-H]-

553.42625

235.1

[M+NH4]+

572.46735

253.2

[M+K]+

593.39669

231.9

[M+H-H2O]+

537.43079

224.4

[M+HCOO]-

599.43173

230.6

[M+CH3COO]-

613.44738

255.3

[M+Na-2H]-

575.40820

231.7

[M]+

554.43298

230.2

[M]-

554.43408

230.2

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

3-o-hexanoyloleanolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe