CID 63652

91045-36-2

Structural Information

Molecular Formula
C32H26N6O5
SMILES
C1COCCN1CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=O)C6=CC=CC=C6N=C5OC7=CC=CC=C7[N+](=O)[O-]
InChI
InChI=1S/C32H26N6O5/c39-31-22-9-1-3-11-24(22)34-32(43-29-16-8-7-15-28(29)38(40)41)37(31)26-13-5-2-10-23(26)30-33-25-12-4-6-14-27(25)36(30)21-35-17-19-42-20-18-35/h1-16H,17-21H2
InChIKey
JVQMMTWOSQZSEN-UHFFFAOYSA-N
Compound name
3-[2-[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-(2-nitrophenoxy)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1965 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20378 234.6
[M+Na]+ 597.18572 238.1
[M-H]- 573.18922 245.5
[M+NH4]+ 592.23032 230.1
[M+K]+ 613.15966 227.0
[M+H-H2O]+ 557.19376 221.0
[M+HCOO]- 619.19470 245.2
[M+CH3COO]- 633.21035 248.7
[M+Na-2H]- 595.17117 238.2
[M]+ 574.19595 232.4
[M]- 574.19705 232.4
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.