CID 59634741

Mitapivat

Structural Information

Molecular Formula
C24H26N4O3S
SMILES
C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
InChIKey
XAYGBKHKBBXDAK-UHFFFAOYSA-N
Compound name
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

640
Patents

450.17258 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.179856 207.0
[M+Na]+ 473.161798 212.6
[M-H]- 449.165304 214.6
[M+NH4]+ 468.206403 207.4
[M+K]+ 489.135738 205.2
[M+H-H2O]+ 433.169840 196.2
[M+HCOO]- 495.170781 216.5
[M+CH3COO]- 509.186431 212.6
[M+Na-2H]- 471.147246 209.2
[M]+ 450.17203142 207.0
[M]- 450.17312858 207.0
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