PubChemLite - 88373-66-4 (C20H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O

InChI

InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

TZGXVFYTKTWKCU-CXXOJBQZSA-N

Compound name

(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic 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]+	349.20094	185.4
[M+Na]+	371.18288	190.2
[M-H]-	347.18638	185.3
[M+NH4]+	366.22748	208.7
[M+K]+	387.15682	184.4
[M+H-H2O]+	331.19092	183.1
[M+HCOO]-	393.19186	191.2
[M+CH3COO]-	407.20751	208.0
[M+Na-2H]-	369.16833	183.6
[M]+	348.19311	180.2
[M]-	348.19421	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

185.4

[M+Na]+

371.18288

190.2

[M-H]-

347.18638

185.3

[M+NH4]+

366.22748

208.7

[M+K]+

387.15682

184.4

[M+H-H2O]+

331.19092

183.1

[M+HCOO]-

393.19186

191.2

[M+CH3COO]-

407.20751

208.0

[M+Na-2H]-

369.16833

183.6

[M]+

348.19311

180.2

[M]-

348.19421

180.2

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

88373-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe