CID 440255

Iaa-glucose

Structural Information

Molecular Formula
C16H19NO7
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
InChIKey
HHDMMUWDSFASNB-JZYAIQKZSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

83
Patents

337.11615 Da
Monoisotopic Mass

-0.3
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

patents stripe