CID 9804204

Lexipafant

Structural Information

Molecular Formula
C23H30N4O4S
SMILES
CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C
InChI
InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
InChIKey
AQRXDPFOYJSPMP-QFIPXVFZSA-N
Compound name
ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

1106
Patents

458.1988 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20608 206.4
[M+Na]+ 481.18802 216.7
[M+NH4]+ 476.23262 210.3
[M+K]+ 497.16196 212.7
[M-H]- 457.19152 207.2
[M+Na-2H]- 479.17347 211.0
[M]+ 458.19825 208.4
[M]- 458.19935 208.4
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