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]+ 439.269026 206.1
[M+Na]+ 461.250968 206.7
[M-H]- 437.254474 203.0
[M+NH4]+ 456.295573 215.5
[M+K]+ 477.224908 205.0
[M+H-H2O]+ 421.259010 201.1
[M+HCOO]- 483.259951 211.5
[M+CH3COO]- 497.275601 227.2
[M+Na-2H]- 459.236416 198.8
[M]+ 438.26120142 206.2
[M]- 438.26229858 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.