PubChemLite - Bourgeanic acid (C22H42O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)C[C@@H](C)[C@@H]([C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@H](C)C(=O)O)O

InChI

InChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1

InChIKey

ZQEUMOKDJCSNHB-IHRHECOVSA-N

Compound name

(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic 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]+	387.31050	201.6
[M+Na]+	409.29244	209.1
[M-H]-	385.29594	200.8
[M+NH4]+	404.33704	211.0
[M+K]+	425.26638	201.0
[M+H-H2O]+	369.30048	196.0
[M+HCOO]-	431.30142	189.5
[M+CH3COO]-	445.31707	226.2
[M+Na-2H]-	407.27789	187.8
[M]+	386.30267	200.1
[M]-	386.30377	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.31050

201.6

[M+Na]+

409.29244

209.1

[M-H]-

385.29594

200.8

[M+NH4]+

404.33704

211.0

[M+K]+

425.26638

201.0

[M+H-H2O]+

369.30048

196.0

[M+HCOO]-

431.30142

189.5

[M+CH3COO]-

445.31707

226.2

[M+Na-2H]-

407.27789

187.8

[M]+

386.30267

200.1

[M]-

386.30377

200.1

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

Bourgeanic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe