CID 371823

Nsc646339

Structural Information

Molecular Formula
C17H21N3O8
SMILES
C1C(C(C(C(O1)(CN(C(CC2=CNC3=CC=CC=C32)C(=O)O)N=O)O)O)O)O
InChI
InChI=1S/C17H21N3O8/c21-13-7-28-17(26,15(23)14(13)22)8-20(19-27)12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18,21-23,26H,5,7-8H2,(H,24,25)
InChIKey
SRNPMGDQUWLAEO-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-2-[nitroso-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.13287 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14015 183.5
[M+Na]+ 418.12209 187.2
[M-H]- 394.12559 185.4
[M+NH4]+ 413.16669 192.7
[M+K]+ 434.09603 187.0
[M+H-H2O]+ 378.13013 176.7
[M+HCOO]- 440.13107 196.9
[M+CH3COO]- 454.14672 218.0
[M+Na-2H]- 416.10754 185.5
[M]+ 395.13232 183.4
[M]- 395.13342 183.4
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.