CID 118753554

Chembl3544585

Structural Information

Molecular Formula
C21H34O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]([C@]3(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C21H34O5/c1-19(9-8-17(22)23)13(12-18(24)25)4-5-14-15(19)6-10-20(2)16(14)7-11-21(20,3)26/h13-16,26H,4-12H2,1-3H3,(H,22,23)(H,24,25)/t13-,14+,15-,16-,19-,20-,21-/m0/s1
InChIKey
XJUWUPPPXWMHAF-PHALZCCXSA-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 188.1
[M+Na]+ 389.22985 192.6
[M+NH4]+ 384.27445 197.7
[M+K]+ 405.20379 185.3
[M-H]- 365.23335 186.2
[M+Na-2H]- 387.21530 188.6
[M]+ 366.24008 188.1
[M]- 366.24118 188.1
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.