CID 364856

Nsc631669

Structural Information

Molecular Formula
C22H21N9O3
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=C(NC(=NC3N)NC#N)CCCC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H21N9O3/c23-12-25-22-29-17(9-4-10-18(32)26-13-5-3-6-14(11-13)31(33)34)19(20(24)30-22)21-27-15-7-1-2-8-16(15)28-21/h1-3,5-8,11,20H,4,9-10,24H2,(H,26,32)(H,27,28)(H2,25,29,30)
InChIKey
LENAIKAXGUSZFD-UHFFFAOYSA-N
Compound name
4-[4-amino-5-(1H-benzimidazol-2-yl)-2-(cyanoamino)-1,4-dihydropyrimidin-6-yl]-N-(3-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.17673 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.18401 207.2
[M+Na]+ 482.16595 211.3
[M-H]- 458.16945 207.0
[M+NH4]+ 477.21055 207.6
[M+K]+ 498.13989 199.4
[M+H-H2O]+ 442.17399 192.3
[M+HCOO]- 504.17493 220.1
[M+CH3COO]- 518.19058 236.7
[M+Na-2H]- 480.15140 211.2
[M]+ 459.17618 195.8
[M]- 459.17728 195.8
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.