CID 132934130

[(2s,3r,5r,6r)-5-hydroxy-2-methyl-6-[(2r)-5-oxohexan-2-yl]oxyoxan-3-yl] 1h-indole-3-carboxylate

Structural Information

Molecular Formula
C21H27NO6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O)OC(=O)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C21H27NO6/c1-12(23)8-9-13(2)26-21-18(24)10-19(14(3)27-21)28-20(25)16-11-22-17-7-5-4-6-15(16)17/h4-7,11,13-14,18-19,21-22,24H,8-10H2,1-3H3/t13-,14+,18-,19-,21-/m1/s1
InChIKey
VNOOSCCMEMBAAB-BEMBYLKPSA-N
Compound name
[(2S,3R,5R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18384 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19112 192.3
[M+Na]+ 412.17306 196.7
[M-H]- 388.17656 196.2
[M+NH4]+ 407.21766 202.2
[M+K]+ 428.14700 194.7
[M+H-H2O]+ 372.18110 184.7
[M+HCOO]- 434.18204 205.1
[M+CH3COO]- 448.19769 217.3
[M+Na-2H]- 410.15851 189.3
[M]+ 389.18329 194.9
[M]- 389.18439 194.9
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.