CID 505761

5-pyrimidinecarboxamide, 4-(1h-indazol-5-ylamino)-n-[(1s)-1-(methoxycarbonyl)-(2r)-2-hydroxypropyl]-2-(methylthio)-

Structural Information

Molecular Formula
C18H20N6O4S
SMILES
C[C@H]([C@H](C(=O)OC)NC(=O)C1=CN=C(N=C1NC2=CC3=C(C=C2)NN=C3)SC)O
InChI
InChI=1S/C18H20N6O4S/c1-9(25)14(17(27)28-2)22-16(26)12-8-19-18(29-3)23-15(12)21-11-4-5-13-10(6-11)7-20-24-13/h4-9,14,25H,1-3H3,(H,20,24)(H,22,26)(H,19,21,23)/t9-,14-/m1/s1
InChIKey
MLDOOXQOPWBVCM-YMTOWFKASA-N
Compound name
methyl (2R,3R)-3-hydroxy-2-[[4-(1H-indazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.12668 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13396 192.5
[M+Na]+ 439.11590 198.4
[M-H]- 415.11940 193.5
[M+NH4]+ 434.16050 198.6
[M+K]+ 455.08984 193.8
[M+H-H2O]+ 399.12394 183.8
[M+HCOO]- 461.12488 203.6
[M+CH3COO]- 475.14053 224.1
[M+Na-2H]- 437.10135 193.3
[M]+ 416.12613 196.4
[M]- 416.12723 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.