CID 19762195

Tryptophylcysteine

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CS)C(=O)O)N
InChI
InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)
InChIKey
SMDQRGAERNMJJF-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 169.2
[M+Na]+ 330.08828 174.1
[M-H]- 306.09178 169.3
[M+NH4]+ 325.13288 183.4
[M+K]+ 346.06222 170.1
[M+H-H2O]+ 290.09632 162.5
[M+HCOO]- 352.09726 182.9
[M+CH3COO]- 366.11291 203.1
[M+Na-2H]- 328.07373 168.4
[M]+ 307.09851 169.4
[M]- 307.09961 169.4
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