CID 5468323

Nsc668604

Structural Information

Molecular Formula
C32H38N4O4
SMILES
C1=CC=C2N(C=C(C2=C1)/C=C/[N+](=O)[O-])CCCCCCCCCCCCN3C4=CC=CC=C4C(=C3)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C32H38N4O4/c37-35(38)23-19-27-25-33(31-17-11-9-15-29(27)31)21-13-7-5-3-1-2-4-6-8-14-22-34-26-28(20-24-36(39)40)30-16-10-12-18-32(30)34/h9-12,15-20,23-26H,1-8,13-14,21-22H2/b23-19+,24-20+
InChIKey
BAZKSHGYXFPJBS-BLVCXSLXSA-N
Compound name
3-[(E)-2-nitroethenyl]-1-[12-[3-[(E)-2-nitroethenyl]indol-1-yl]dodecyl]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2893 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29658 246.8
[M+Na]+ 565.27852 247.7
[M-H]- 541.28202 251.5
[M+NH4]+ 560.32312 251.9
[M+K]+ 581.25246 231.1
[M+H-H2O]+ 525.28656 243.4
[M+HCOO]- 587.28750 266.4
[M+CH3COO]- 601.30315 239.2
[M+Na-2H]- 563.26397 248.3
[M]+ 542.28875 249.9
[M]- 542.28985 249.9
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.