CID 63947

91045-35-1

Structural Information

Molecular Formula
C33H28N6O4
SMILES
C1CCN(CC1)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=O)C6=CC=CC=C6N=C5OC7=CC=CC=C7[N+](=O)[O-]
InChI
InChI=1S/C33H28N6O4/c40-32-23-12-2-4-14-25(23)35-33(43-30-19-9-8-18-29(30)39(41)42)38(32)27-16-6-3-13-24(27)31-34-26-15-5-7-17-28(26)37(31)22-36-20-10-1-11-21-36/h2-9,12-19H,1,10-11,20-22H2
InChIKey
OTCVATSGLQLCAM-UHFFFAOYSA-N
Compound name
2-(2-nitrophenoxy)-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2172 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.22448 236.2
[M+Na]+ 595.20642 239.1
[M-H]- 571.20992 246.1
[M+NH4]+ 590.25102 233.1
[M+K]+ 611.18036 226.1
[M+H-H2O]+ 555.21446 222.3
[M+HCOO]- 617.21540 247.1
[M+CH3COO]- 631.23105 248.7
[M+Na-2H]- 593.19187 239.2
[M]+ 572.21665 232.5
[M]- 572.21775 232.5
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.