CID 392052

Nsc691846

Structural Information

Molecular Formula
C22H26N6O4
SMILES
CN(C)CCN1C2=C3C(=C(C=C2)[N+](=O)[O-])N=C4C=CC(=CC4=C3N(C1=O)CCN(C)C)O
InChI
InChI=1S/C22H26N6O4/c1-24(2)9-11-26-17-7-8-18(28(31)32)20-19(17)21(27(22(26)30)12-10-25(3)4)15-13-14(29)5-6-16(15)23-20/h5-8,13,29H,9-12H2,1-4H3
InChIKey
MZSNQZLDEPAPTH-UHFFFAOYSA-N
Compound name
14,16-bis[2-(dimethylamino)ethyl]-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

438.20154 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20882 204.2
[M+Na]+ 461.19076 209.7
[M-H]- 437.19426 207.0
[M+NH4]+ 456.23536 211.8
[M+K]+ 477.16470 202.2
[M+H-H2O]+ 421.19880 197.2
[M+HCOO]- 483.19974 220.2
[M+CH3COO]- 497.21539 239.8
[M+Na-2H]- 459.17621 211.5
[M]+ 438.20099 208.6
[M]- 438.20209 208.6
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.