CID 118753580

Chembl3544667

Structural Information

Molecular Formula
C24H38O7
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)(C)O
InChI
InChI=1S/C24H38O7/c1-5-14(2)23(29)31-20-13-24(4,30)12-16-7-6-15(3)19(22(16)20)9-8-17(25)10-18(26)11-21(27)28/h6-7,12,14-15,17-20,22,25-26,30H,5,8-11,13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1
InChIKey
ULAAPVRVEVCSJH-QOPMPQMQSA-N
Compound name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.26903 206.1
[M+Na]+ 461.25097 206.7
[M-H]- 437.25447 203.0
[M+NH4]+ 456.29557 215.5
[M+K]+ 477.22491 205.0
[M+H-H2O]+ 421.25901 201.1
[M+HCOO]- 483.25995 211.5
[M+CH3COO]- 497.27560 227.2
[M+Na-2H]- 459.23642 198.8
[M]+ 438.26120 206.2
[M]- 438.26230 206.2
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.