CID 118753562

Chembl3544610

Structural Information

Molecular Formula
C23H32O7
SMILES
CC[C@H](C)C(=O)O[C@H]1CC(=O)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](CC(=O)CC(=O)O)O
InChI
InChI=1S/C23H32O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16,19-20,22,24H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,19-,20-,22-/m0/s1
InChIKey
MDKKLGMBTLCUOE-GSZKFUDVSA-N
Compound name
(5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-5-hydroxy-3-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2148 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.222076 198.2
[M+Na]+ 443.204018 199.5
[M-H]- 419.207524 197.9
[M+NH4]+ 438.248623 207.4
[M+K]+ 459.177958 197.8
[M+H-H2O]+ 403.212060 191.6
[M+HCOO]- 465.213001 207.4
[M+CH3COO]- 479.228651 227.5
[M+Na-2H]- 441.189466 190.9
[M]+ 420.21425142 199.6
[M]- 420.21534858 199.6
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.