CID 11995990

Azd-5099

Structural Information

Molecular Formula
C21H27Cl2N5O6S
SMILES
CC1=C(C(=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)C3=NC(=C(S3)C(=O)O)C(=O)N[C@@H](C)COC)Cl)Cl
InChI
InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32)/t9-,11+,12-/m0/s1
InChIKey
KGZHRAVDXGQUQM-WCQGTBRESA-N
Compound name
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

547.1059 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.11318 219.0
[M+Na]+ 570.09512 223.8
[M-H]- 546.09862 223.8
[M+NH4]+ 565.13972 224.0
[M+K]+ 586.06906 219.6
[M+H-H2O]+ 530.10316 213.0
[M+HCOO]- 592.10410 220.0
[M+CH3COO]- 606.11975 245.1
[M+Na-2H]- 568.08057 210.0
[M]+ 547.10535 225.9
[M]- 547.10645 225.9
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