CID 124202110

29643cs3gb

Structural Information

Molecular Formula
C16H17NO8
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
BPTLUNCVRGWZSW-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.09543 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.102706 174.9
[M+Na]+ 374.084648 180.7
[M-H]- 350.088154 175.8
[M+NH4]+ 369.129253 184.3
[M+K]+ 390.058588 178.6
[M+H-H2O]+ 334.092690 168.4
[M+HCOO]- 396.093631 186.0
[M+CH3COO]- 410.109281 201.9
[M+Na-2H]- 372.070096 174.1
[M]+ 351.09488142 174.4
[M]- 351.09597858 174.4
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