CID 23276238

(s)-2-((s)-2-amino-4-(methylthio)butanamido)-3-(1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CSCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N
InChI
InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)
InChIKey
XYVRXLDSCKEYES-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

818
Patents

335.13037 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 177.9
[M+Na]+ 358.11959 181.8
[M-H]- 334.12309 177.5
[M+NH4]+ 353.16419 190.9
[M+K]+ 374.09353 177.4
[M+H-H2O]+ 318.12763 170.8
[M+HCOO]- 380.12857 190.9
[M+CH3COO]- 394.14422 209.0
[M+Na-2H]- 356.10504 176.1
[M]+ 335.12982 178.7
[M]- 335.13092 178.7
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