CID 129626671

Chebi:137521

Structural Information

Molecular Formula
C18H22O5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 175.1
[M+Na]+ 341.13595 181.0
[M+NH4]+ 336.18055 182.0
[M+K]+ 357.10989 176.9
[M-H]- 317.13945 173.2
[M+Na-2H]- 339.12140 173.3
[M]+ 318.14618 174.8
[M]- 318.14728 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.