PubChemLite - Chembl4472458 (C20H28O5)

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)CC(=O)C=C2C)C

InChI

InChI=1S/C20H28O5/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14(18(24)25)10-17(22)23/h9-10,12,16H,5-8,11H2,1-4H3,(H,22,23)(H,24,25)/b14-10+/t12-,16-,19+,20+/m1/s1

InChIKey

NUOABBLRCVSYGA-XWYWTPPXSA-N

Compound name

(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-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]+	349.20094	179.8
[M+Na]+	371.18288	184.7
[M-H]-	347.18638	180.4
[M+NH4]+	366.22748	196.7
[M+K]+	387.15682	181.6
[M+H-H2O]+	331.19092	176.0
[M+HCOO]-	393.19186	190.3
[M+CH3COO]-	407.20751	211.9
[M+Na-2H]-	369.16833	177.9
[M]+	348.19311	178.1
[M]-	348.19421	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

179.8

[M+Na]+

371.18288

184.7

[M-H]-

347.18638

180.4

[M+NH4]+

366.22748

196.7

[M+K]+

387.15682

181.6

[M+H-H2O]+

331.19092

176.0

[M+HCOO]-

393.19186

190.3

[M+CH3COO]-

407.20751

211.9

[M+Na-2H]-

369.16833

177.9

[M]+

348.19311

178.1

[M]-

348.19421

178.1

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

Chembl4472458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe