CID 123131568

2-(glycyl-l-cystein-s-yl)-2-(1h-indol-3-yl)acetonitrile

Structural Information

Molecular Formula
C15H16N4O3S
SMILES
C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1
InChIKey
KRSCQOPJLNSQDL-AMGKYWFPSA-N
Compound name
2-[[(2R)-2-amino-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

332.0943 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10158 186.2
[M+Na]+ 355.08352 192.7
[M-H]- 331.08702 185.5
[M+NH4]+ 350.12812 197.6
[M+K]+ 371.05746 188.0
[M+H-H2O]+ 315.09156 172.4
[M+HCOO]- 377.09250 196.2
[M+CH3COO]- 391.10815 216.9
[M+Na-2H]- 353.06897 184.0
[M]+ 332.09375 181.0
[M]- 332.09485 181.0
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.