CID 3087648

115398-88-4

Structural Information

Molecular Formula
C28H26N6O4
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)CN3C4=CC=CC=C4N=C3CN5C(=O)C6=C(C5=O)C=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C28H26N6O4/c1-19-6-8-20(9-7-19)31-14-12-30(13-15-31)18-33-25-5-3-2-4-24(25)29-26(33)17-32-27(35)22-11-10-21(34(37)38)16-23(22)28(32)36/h2-11,16H,12-15,17-18H2,1H3
InChIKey
PTHOBLXWJGJARJ-UHFFFAOYSA-N
Compound name
2-[[1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.20154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.20882 224.5
[M+Na]+ 533.19076 229.5
[M-H]- 509.19426 233.3
[M+NH4]+ 528.23536 227.3
[M+K]+ 549.16470 217.6
[M+H-H2O]+ 493.19880 214.9
[M+HCOO]- 555.19974 236.9
[M+CH3COO]- 569.21539 239.1
[M+Na-2H]- 531.17621 223.3
[M]+ 510.20099 222.2
[M]- 510.20209 222.2
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.