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]+ 421.22208 197.8
[M+Na]+ 443.20402 203.4
[M+NH4]+ 438.24862 200.3
[M+K]+ 459.17796 201.4
[M-H]- 419.20752 194.8
[M+Na-2H]- 441.18947 194.8
[M]+ 420.21425 197.0
[M]- 420.21535 197.0
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.