Chebi:137521 (C18H22O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\C=C(\C(=O)O)/O

InChI

InChI=1S/C18H22O5/c1-18-9-8-10-11(13(18)4-7-16(18)21)2-5-14(19)12(10)3-6-15(20)17(22)23/h3,6,10-11,13,20H,2,4-5,7-9H2,1H3,(H,22,23)/b12-3-,15-6-/t10-,11+,13-,18-/m0/s1

InChIKey

JRZZGZUMLBSRII-XPRWOFODSA-N

Compound name

(Z,4Z)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-ylidene]-2-hydroxybut-2-enoic 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]+	319.154006	173.8
[M+Na]+	341.135948	178.2
[M-H]-	317.139454	174.8
[M+NH4]+	336.180553	192.3
[M+K]+	357.109888	173.2
[M+H-H2O]+	301.143990	169.8
[M+HCOO]-	363.144931	183.5
[M+CH3COO]-	377.160581	202.5
[M+Na-2H]-	339.121396	171.1
[M]+	318.14618142	167.1
[M]-	318.14727858	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.154006

173.8

[M+Na]+

341.135948

178.2

[M-H]-

317.139454

174.8

[M+NH4]+

336.180553

192.3

[M+K]+

357.109888

173.2

[M+H-H2O]+

301.143990

169.8

[M+HCOO]-

363.144931

183.5

[M+CH3COO]-

377.160581

202.5

[M+Na-2H]-

339.121396

171.1

[M]+

318.14618142

167.1

[M]-

318.14727858

167.1

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

Chebi:137521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe