CID 380998

Nsc666975

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CC1=C2C(=NC(=N1)NC(C)(CO)CO)NC3=CC=CC=C3NC2=O
InChI
InChI=1S/C16H19N5O3/c1-9-12-13(20-15(17-9)21-16(2,7-22)8-23)18-10-5-3-4-6-11(10)19-14(12)24/h3-6,22-23H,7-8H2,1-2H3,(H,19,24)(H2,17,18,20,21)
InChIKey
MIPJGEUZLYHFHH-UHFFFAOYSA-N
Compound name
2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1488 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 181.7
[M+Na]+ 352.13802 188.6
[M-H]- 328.14152 178.9
[M+NH4]+ 347.18262 189.3
[M+K]+ 368.11196 187.1
[M+H-H2O]+ 312.14606 172.5
[M+HCOO]- 374.14700 191.0
[M+CH3COO]- 388.16265 188.5
[M+Na-2H]- 350.12347 188.0
[M]+ 329.14825 176.4
[M]- 329.14935 176.4
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.