CID 57928403

Peficitinib

Structural Information

Molecular Formula
C18H22N4O2
SMILES
C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O
InChI
InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18?
InChIKey
DREIJXJRTLTGJC-JQCLMNFQSA-N
Compound name
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

81
References

3639
Patents

326.1743 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 165.6
[M+Na]+ 349.16352 168.5
[M-H]- 325.16702 160.1
[M+NH4]+ 344.20812 184.4
[M+K]+ 365.13746 163.1
[M+H-H2O]+ 309.17156 157.5
[M+HCOO]- 371.17250 169.8
[M+CH3COO]- 385.18815 171.8
[M+Na-2H]- 347.14897 174.7
[M]+ 326.17375 164.2
[M]- 326.17485 164.2
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