CID 392054

Nsc691847

Structural Information

Molecular Formula
C24H30N6O4
SMILES
CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])N=C4C=CC(=CC4=C3N(C1=O)CCCN(C)C)O
InChI
InChI=1S/C24H30N6O4/c1-26(2)11-5-13-28-19-9-10-20(30(33)34)22-21(19)23(17-15-16(31)7-8-18(17)25-22)29(24(28)32)14-6-12-27(3)4/h7-10,15,31H,5-6,11-14H2,1-4H3
InChIKey
FJKOGZKQZGBRLU-UHFFFAOYSA-N
Compound name
14,16-bis[3-(dimethylamino)propyl]-4-hydroxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.23285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24013 213.4
[M+Na]+ 489.22207 217.9
[M-H]- 465.22557 215.7
[M+NH4]+ 484.26667 219.8
[M+K]+ 505.19601 210.1
[M+H-H2O]+ 449.23011 205.9
[M+HCOO]- 511.23105 228.6
[M+CH3COO]- 525.24670 245.5
[M+Na-2H]- 487.20752 219.7
[M]+ 466.23230 218.3
[M]- 466.23340 218.3
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.