CID 118753544

Chembl3544565

Structural Information

Molecular Formula
C21H32O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]([C@]3(C)CC(=O)C(=O)O)CC(=O)O
InChI
InChI=1S/C21H32O6/c1-19(11-16(22)18(25)26)12(10-17(23)24)4-5-13-14(19)6-8-20(2)15(13)7-9-21(20,3)27/h12-15,27H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,19-,20-,21-/m0/s1
InChIKey
XMNNXNJNKKPLGA-DARNACAXSA-N
Compound name
3-[(3S,3aS,5aS,6S,7S,9aR,9bS)-7-(carboxymethyl)-3-hydroxy-3,3a,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.21988 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22716 190.3
[M+Na]+ 403.20910 194.0
[M-H]- 379.21260 189.6
[M+NH4]+ 398.25370 209.4
[M+K]+ 419.18304 190.6
[M+H-H2O]+ 363.21714 187.9
[M+HCOO]- 425.21808 195.9
[M+CH3COO]- 439.23373 214.6
[M+Na-2H]- 401.19455 187.9
[M]+ 380.21933 186.4
[M]- 380.22043 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.