PubChemLite - Chembl4084409 (C20H28O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)O)O)C(=O)O)[C@@H](C)CCC=C(C)C)O

InChI

InChI=1S/C20H28O5/c1-10(2)6-5-7-11(3)16-13-9-14(20(24)25)18(22)19(23)17(13)12(4)8-15(16)21/h6,9,11-12,15-16,21-23H,5,7-8H2,1-4H3,(H,24,25)/t11-,12+,15+,16-/m0/s1

InChIKey

WELCNKRQSNXMDQ-OJDYBEQGSA-N

Compound name

(5R,7R,8S)-3,4,7-trihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-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]+	349.20094	183.2
[M+Na]+	371.18288	188.2
[M-H]-	347.18638	181.9
[M+NH4]+	366.22748	195.3
[M+K]+	387.15682	184.0
[M+H-H2O]+	331.19092	177.9
[M+HCOO]-	393.19186	193.0
[M+CH3COO]-	407.20751	211.8
[M+Na-2H]-	369.16833	177.7
[M]+	348.19311	181.8
[M]-	348.19421	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

183.2

[M+Na]+

371.18288

188.2

[M-H]-

347.18638

181.9

[M+NH4]+

366.22748

195.3

[M+K]+

387.15682

184.0

[M+H-H2O]+

331.19092

177.9

[M+HCOO]-

393.19186

193.0

[M+CH3COO]-

407.20751

211.8

[M+Na-2H]-

369.16833

177.7

[M]+

348.19311

181.8

[M]-

348.19421

181.8

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

Chembl4084409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe