PubChemLite - 90806-15-8 (C20H28O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)C(=O)O)(C)C(=O)O

InChI

InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1

InChIKey

RVQCZHZIMZMGAD-MDZZOIHRSA-N

Compound name

(1R,2S,3S,4R,8S,9S,11R,12R)-11-hydroxy-4,8-dimethyl-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	184.0
[M+Na]+	371.18288	189.6
[M-H]-	347.18638	184.2
[M+NH4]+	366.22748	207.7
[M+K]+	387.15682	184.0
[M+H-H2O]+	331.19092	182.2
[M+HCOO]-	393.19186	189.7
[M+CH3COO]-	407.20751	209.3
[M+Na-2H]-	369.16833	181.9
[M]+	348.19311	179.2
[M]-	348.19421	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

184.0

[M+Na]+

371.18288

189.6

[M-H]-

347.18638

184.2

[M+NH4]+

366.22748

207.7

[M+K]+

387.15682

184.0

[M+H-H2O]+

331.19092

182.2

[M+HCOO]-

393.19186

189.7

[M+CH3COO]-

407.20751

209.3

[M+Na-2H]-

369.16833

181.9

[M]+

348.19311

179.2

[M]-

348.19421

179.2

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

90806-15-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe