CID 104327

52791-15-8

Structural Information

Molecular Formula
C29H32N8O4
SMILES
C1CN(CCC1CCCC2CCN(CC2)C3=NC=NC4=C3C=CC(=C4)[N+](=O)[O-])C5=NC=NC6=C5C=CC(=C6)[N+](=O)[O-]
InChI
InChI=1S/C29H32N8O4/c38-36(39)22-4-6-24-26(16-22)30-18-32-28(24)34-12-8-20(9-13-34)2-1-3-21-10-14-35(15-11-21)29-25-7-5-23(37(40)41)17-27(25)31-19-33-29/h4-7,16-21H,1-3,8-15H2
InChIKey
OAODAWHNOUZRPI-UHFFFAOYSA-N
Compound name
7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.25464 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26192 229.2
[M+Na]+ 579.24386 226.8
[M-H]- 555.24736 233.0
[M+NH4]+ 574.28846 222.8
[M+K]+ 595.21780 210.5
[M+H-H2O]+ 539.25190 218.9
[M+HCOO]- 601.25284 234.5
[M+CH3COO]- 615.26849 242.3
[M+Na-2H]- 577.22931 236.7
[M]+ 556.25409 218.6
[M]- 556.25519 218.6
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.