CID 118753583

Chembl3544686

Structural Information

Molecular Formula
C24H38O7
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)OC(=O)[C@@H](C)C(C)O
InChI
InChI=1S/C24H38O7/c1-13-9-17-6-5-14(2)20(8-7-18(26)11-19(27)12-22(28)29)23(17)21(10-13)31-24(30)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-27H,7-8,10-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1
InChIKey
GWOSNYDXMPKPRY-FNXUIADHSA-N
Compound name
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.26175 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.26903 205.9
[M+Na]+ 461.25097 205.1
[M-H]- 437.25447 202.5
[M+NH4]+ 456.29557 213.1
[M+K]+ 477.22491 203.7
[M+H-H2O]+ 421.25901 199.8
[M+HCOO]- 483.25995 210.3
[M+CH3COO]- 497.27560 228.7
[M+Na-2H]- 459.23642 195.9
[M]+ 438.26120 204.8
[M]- 438.26230 204.8
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.