CID 76970261

124409-20-7

Structural Information

Molecular Formula
C23H38O9
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H]([C@@H](C2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)O)O)O)C)O)O)O
InChI
InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-15,17-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,17+,18-,19-,21+,22+/m0/s1
InChIKey
VVBBIFAPOZVEDR-RCGTXINMSA-N
Compound name
(3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

458.2516 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25888 206.5
[M+Na]+ 481.24082 205.8
[M-H]- 457.24432 200.7
[M+NH4]+ 476.28542 211.8
[M+K]+ 497.21476 204.9
[M+H-H2O]+ 441.24886 201.1
[M+HCOO]- 503.24980 208.1
[M+CH3COO]- 517.26545 229.2
[M+Na-2H]- 479.22627 195.9
[M]+ 458.25105 204.6
[M]- 458.25215 204.6
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.