CID 24963048

N-[(1s)-2-amino-1-phenylethyl]-5-(1h-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

Structural Information

Molecular Formula
C20H18N4OS
SMILES
C1=CC=C(C=C1)[C@@H](CN)NC(=O)C2=CC=C(S2)C3=C4C=CNC4=NC=C3
InChI
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey
TWYNGDRSMHRPSY-MRXNPFEDSA-N
Compound name
N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

362.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12740 181.4
[M+Na]+ 385.10934 189.0
[M-H]- 361.11284 189.1
[M+NH4]+ 380.15394 194.8
[M+K]+ 401.08328 182.2
[M+H-H2O]+ 345.11738 173.5
[M+HCOO]- 407.11832 199.2
[M+CH3COO]- 421.13397 191.4
[M+Na-2H]- 383.09479 181.9
[M]+ 362.11957 182.2
[M]- 362.12067 182.2
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