CID 70811188

Schembl12966230

Structural Information

Molecular Formula
C26H28N6O2S
SMILES
C1C[C@@H](CN(C1)C2=NC(=C3C(=CSC3=N2)C4=CC=CC=C4)NCC5=CC=CC=N5)C(=O)NCCO
InChI
InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)/t19-/m0/s1
InChIKey
ZVUSKJPRMYQKKI-IBGZPJMESA-N
Compound name
(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

488.19943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.20671 212.3
[M+Na]+ 511.18865 225.4
[M+NH4]+ 506.23325 218.1
[M+K]+ 527.16259 217.4
[M-H]- 487.19215 219.2
[M+Na-2H]- 509.17410 221.5
[M]+ 488.19888 216.4
[M]- 488.19998 216.4
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

patents stripe