PubChemLite - Akebonic acid (C29H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O

InChI

InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,26-,27+,28+,29-/m0/s1

InChIKey

XWVVPZWKCNXREE-VSQYQUPVSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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]+	441.33632	209.7
[M+Na]+	463.31826	214.1
[M-H]-	439.32176	210.5
[M+NH4]+	458.36286	230.7
[M+K]+	479.29220	207.3
[M+H-H2O]+	423.32630	200.3
[M+HCOO]-	485.32724	207.5
[M+CH3COO]-	499.34289	214.3
[M+Na-2H]-	461.30371	208.6
[M]+	440.32849	200.1
[M]-	440.32959	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.33632

209.7

[M+Na]+

463.31826

214.1

[M-H]-

439.32176

210.5

[M+NH4]+

458.36286

230.7

[M+K]+

479.29220

207.3

[M+H-H2O]+

423.32630

200.3

[M+HCOO]-

485.32724

207.5

[M+CH3COO]-

499.34289

214.3

[M+Na-2H]-

461.30371

208.6

[M]+

440.32849

200.1

[M]-

440.32959

200.1

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

Akebonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe