CID 11957380

2-[2-(4-chloro-phenylsulfanyl)-acetylamino]-3-(4-guanidino-phenyl)-propionamide

Structural Information

Molecular Formula
C18H20ClN5O2S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N)NC(=O)CSC2=CC=C(C=C2)Cl)N=C(N)N
InChI
InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
InChIKey
IEEYGOJDTRVYGR-HNNXBMFYSA-N
Compound name
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.10263 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10991 194.1
[M+Na]+ 428.09185 196.9
[M-H]- 404.09535 199.7
[M+NH4]+ 423.13645 203.8
[M+K]+ 444.06579 191.3
[M+H-H2O]+ 388.09989 185.6
[M+HCOO]- 450.10083 208.7
[M+CH3COO]- 464.11648 234.0
[M+Na-2H]- 426.07730 191.7
[M]+ 405.10208 193.3
[M]- 405.10318 193.3
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.