PubChemLite - Chembl4589402 (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C(=O)O)/C(=O)O)CCC=C2C(=O)O)C

InChI

InChI=1S/C20H28O6/c1-12-7-9-20(3)14(18(25)26)5-4-6-15(20)19(12,2)10-8-13(17(23)24)11-16(21)22/h5,11-12,15H,4,6-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)/b13-11+/t12-,15-,19+,20+/m1/s1

InChIKey

BGAUVWFUBPXFPC-QCDLIYEQSA-N

Compound name

(E)-2-[2-[(1S,2R,4aR,8aR)-5-carboxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic 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]+	365.19588	184.5
[M+Na]+	387.17782	187.6
[M-H]-	363.18132	183.2
[M+NH4]+	382.22242	199.5
[M+K]+	403.15176	185.0
[M+H-H2O]+	347.18586	180.8
[M+HCOO]-	409.18680	192.5
[M+CH3COO]-	423.20245	211.6
[M+Na-2H]-	385.16327	181.7
[M]+	364.18805	181.4
[M]-	364.18915	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

184.5

[M+Na]+

387.17782

187.6

[M-H]-

363.18132

183.2

[M+NH4]+

382.22242

199.5

[M+K]+

403.15176

185.0

[M+H-H2O]+

347.18586

180.8

[M+HCOO]-

409.18680

192.5

[M+CH3COO]-

423.20245

211.6

[M+Na-2H]-

385.16327

181.7

[M]+

364.18805

181.4

[M]-

364.18915

181.4

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

Chembl4589402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe