CID 5468322

Nsc668603

Structural Information

Molecular Formula
C25H24N4O4
SMILES
C1=CC=C2N(C=C(C2=C1)/C=C/[N+](=O)[O-])CCCCCN3C4=CC=CC=C4C(=C3)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C25H24N4O4/c30-28(31)16-12-20-18-26(24-10-4-2-8-22(20)24)14-6-1-7-15-27-19-21(13-17-29(32)33)23-9-3-5-11-25(23)27/h2-5,8-13,16-19H,1,6-7,14-15H2/b16-12+,17-13+
InChIKey
RSEJSRZLMAOVDT-UNZYHPAISA-N
Compound name
3-[(E)-2-nitroethenyl]-1-[5-[3-[(E)-2-nitroethenyl]indol-1-yl]pentyl]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.17975 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18703 214.5
[M+Na]+ 467.16897 218.7
[M-H]- 443.17247 220.6
[M+NH4]+ 462.21357 223.7
[M+K]+ 483.14291 203.4
[M+H-H2O]+ 427.17701 212.6
[M+HCOO]- 489.17795 236.7
[M+CH3COO]- 503.19360 219.6
[M+Na-2H]- 465.15442 219.6
[M]+ 444.17920 215.8
[M]- 444.18030 215.8
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.