CID 16108205

Iaa-n-glucose

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

337.11615 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12343 175.9
[M+Na]+ 360.10537 185.3
[M+NH4]+ 355.14997 179.9
[M+K]+ 376.07931 185.3
[M-H]- 336.10887 176.2
[M+Na-2H]- 358.09082 175.8
[M]+ 337.11560 176.8
[M]- 337.11670 176.8
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