CID 57920094

Dorzagliatin

Structural Information

Molecular Formula
C22H27ClN4O5
SMILES
CC(C)C[C@@H](C(=O)NC1=NN(C=C1)C[C@H](CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl
InChI
InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1
InChIKey
HMUMWSORCUWQJO-QAPCUYQASA-N
Compound name
(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

321
Patents

462.167 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17428 206.7
[M+Na]+ 485.15622 214.3
[M+NH4]+ 480.20082 209.1
[M+K]+ 501.13016 215.2
[M-H]- 461.15972 206.7
[M+Na-2H]- 483.14167 208.9
[M]+ 462.16645 207.4
[M]- 462.16755 207.4
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