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]+ 352.10271 174.9
[M+Na]+ 374.08465 180.7
[M-H]- 350.08815 175.8
[M+NH4]+ 369.12925 184.3
[M+K]+ 390.05859 178.6
[M+H-H2O]+ 334.09269 168.4
[M+HCOO]- 396.09363 186.0
[M+CH3COO]- 410.10928 201.9
[M+Na-2H]- 372.07010 174.1
[M]+ 351.09488 174.4
[M]- 351.09598 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.