CID 392056

Nsc691848

Structural Information

Molecular Formula
C24H30N6O2S
SMILES
CN(C)CCCN1C2=CC=C(C3=NC4=CC=CC=C4C(=C23)N(C1=S)CCCN(C)C)[N+](=O)[O-]
InChI
InChI=1S/C24H30N6O2S/c1-26(2)13-7-15-28-19-11-12-20(30(31)32)22-21(19)23(17-9-5-6-10-18(17)25-22)29(24(28)33)16-8-14-27(3)4/h5-6,9-12H,7-8,13-16H2,1-4H3
InChIKey
WBFXUDNZPDONJM-UHFFFAOYSA-N
Compound name
14,16-bis[3-(dimethylamino)propyl]-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-15-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.2151 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.22238 210.3
[M+Na]+ 489.20432 214.6
[M-H]- 465.20782 213.1
[M+NH4]+ 484.24892 217.9
[M+K]+ 505.17826 205.2
[M+H-H2O]+ 449.21236 203.3
[M+HCOO]- 511.21330 221.9
[M+CH3COO]- 525.22895 245.6
[M+Na-2H]- 487.18977 216.1
[M]+ 466.21455 215.8
[M]- 466.21565 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.