CID 53764549

Indole-3-acetyl-beta-6-d-glucose

Structural Information

Molecular Formula
C16H19NO7
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O
InChI
InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2/t11-,13-,14+,15-,16-/m1/s1
InChIKey
DKHLXGMLDJKOFU-YMILTQATSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

337.11615 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12343 173.8
[M+Na]+ 360.10537 180.1
[M-H]- 336.10887 174.7
[M+NH4]+ 355.14997 184.2
[M+K]+ 376.07931 177.0
[M+H-H2O]+ 320.11341 167.3
[M+HCOO]- 382.11435 185.7
[M+CH3COO]- 396.13000 198.9
[M+Na-2H]- 358.09082 173.9
[M]+ 337.11560 173.2
[M]- 337.11670 173.2
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.