CID 176513810

Nbd-14381

Structural Information

Molecular Formula
C17H18ClN5O2S
SMILES
CC1=C(NC(=C1)C2=NC=C(C=C2)Cl)C(=O)N[C@@H](CN)C3=CSC(=N3)CO
InChI
InChI=1S/C17H18ClN5O2S/c1-9-4-12(11-3-2-10(18)6-20-11)22-16(9)17(25)23-13(5-19)14-8-26-15(7-24)21-14/h2-4,6,8,13,22,24H,5,7,19H2,1H3,(H,23,25)/t13-/m0/s1
InChIKey
JPIUKQMRAGSBTL-ZDUSSCGKSA-N
Compound name
N-[(1S)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethyl]-5-(5-chloro-2-pyridinyl)-3-methyl-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.08698 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09426 187.9
[M+Na]+ 414.07620 196.7
[M-H]- 390.07970 193.0
[M+NH4]+ 409.12080 198.5
[M+K]+ 430.05014 189.3
[M+H-H2O]+ 374.08424 180.1
[M+HCOO]- 436.08518 199.4
[M+CH3COO]- 450.10083 197.0
[M+Na-2H]- 412.06165 184.5
[M]+ 391.08643 191.2
[M]- 391.08753 191.2
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.