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 173.8
[M+Na]+ 341.13595 178.2
[M-H]- 317.13945 174.8
[M+NH4]+ 336.18055 192.3
[M+K]+ 357.10989 173.2
[M+H-H2O]+ 301.14399 169.8
[M+HCOO]- 363.14493 183.5
[M+CH3COO]- 377.16058 202.5
[M+Na-2H]- 339.12140 171.1
[M]+ 318.14618 167.1
[M]- 318.14728 167.1
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.