CID 261643

Nsc94507

Structural Information

Molecular Formula
C36H42N10O2
SMILES
C1CN(CCN1CCCNC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3)CCCNC(=O)NC4=CC=C(C=C4)N=NC5=CC=CC=C5
InChI
InChI=1S/C36H42N10O2/c47-35(39-29-13-17-33(18-14-29)43-41-31-9-3-1-4-10-31)37-21-7-23-45-25-27-46(28-26-45)24-8-22-38-36(48)40-30-15-19-34(20-16-30)44-42-32-11-5-2-6-12-32/h1-6,9-20H,7-8,21-28H2,(H2,37,39,47)(H2,38,40,48)
InChIKey
JRZRMFRSVBTDRV-UHFFFAOYSA-N
Compound name
1-(4-phenyldiazenylphenyl)-3-[3-[4-[3-[(4-phenyldiazenylphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.34924 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.35652 239.6
[M+Na]+ 669.33846 234.9
[M-H]- 645.34196 253.6
[M+NH4]+ 664.38306 235.6
[M+K]+ 685.31240 230.5
[M+H-H2O]+ 629.34650 221.8
[M+HCOO]- 691.34744 265.3
[M+CH3COO]- 705.36309 291.5
[M+Na-2H]- 667.32391 246.6
[M]+ 646.34869 236.3
[M]- 646.34979 236.3
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.