CID 86289743

1355682-96-0

Structural Information

Molecular Formula
C23H31NO7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C23H31NO7/c1-14(8-4-3-5-11-21(26)27)29-23-19(25)12-20(15(2)30-23)31-22(28)17-13-24-18-10-7-6-9-16(17)18/h6-7,9-10,13-15,19-20,23-25H,3-5,8,11-12H2,1-2H3,(H,26,27)/t14-,15+,19-,20-,23-/m1/s1
InChIKey
WFTLFOBGVIIQCZ-JEFMMDONSA-N
Compound name
(7R)-7-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

433.21005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.21733 203.5
[M+Na]+ 456.19927 206.1
[M-H]- 432.20277 205.5
[M+NH4]+ 451.24387 210.7
[M+K]+ 472.17321 203.9
[M+H-H2O]+ 416.20731 195.5
[M+HCOO]- 478.20825 214.2
[M+CH3COO]- 492.22390 223.3
[M+Na-2H]- 454.18472 199.3
[M]+ 433.20950 206.3
[M]- 433.21060 206.3
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.