CID 54684174

N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide

Structural Information

Molecular Formula
C25H31ClN6O5
SMILES
CC1=C(C=C(C=C1)CNC(=O)C2=C(C(=O)N3CCN(CC(C3=N2)N(C)C(=O)C(=O)N(C)C)C4CC4)O)Cl
InChI
InChI=1S/C25H31ClN6O5/c1-14-5-6-15(11-17(14)26)12-27-22(34)19-20(33)23(35)32-10-9-31(16-7-8-16)13-18(21(32)28-19)30(4)25(37)24(36)29(2)3/h5-6,11,16,18,33H,7-10,12-13H2,1-4H3,(H,27,34)
InChIKey
HDOUGHBHLFFQBA-UHFFFAOYSA-N
Compound name
N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

530.20447 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.21175 221.4
[M+Na]+ 553.19369 227.5
[M-H]- 529.19719 230.4
[M+NH4]+ 548.23829 221.0
[M+K]+ 569.16763 228.8
[M+H-H2O]+ 513.20173 211.3
[M+HCOO]- 575.20267 232.7
[M+CH3COO]- 589.21832 256.3
[M+Na-2H]- 551.17914 218.1
[M]+ 530.20392 225.7
[M]- 530.20502 225.7
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.