CID 395255

Nsc699727

Structural Information

Molecular Formula
C24H30N6O3S
SMILES
CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])N=C4C=CC(=CC4=C3N(C1=S)CCCN(C)C)O
InChI
InChI=1S/C24H30N6O3S/c1-26(2)11-5-13-28-19-9-10-20(30(32)33)22-21(19)23(17-15-16(31)7-8-18(17)25-22)29(24(28)34)14-6-12-27(3)4/h7-10,15,31H,5-6,11-14H2,1-4H3
InChIKey
CJPYPDQRRWUQBT-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)-heptaene-15-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.21002 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.21730 213.0
[M+Na]+ 505.19924 217.3
[M-H]- 481.20274 214.8
[M+NH4]+ 500.24384 219.4
[M+K]+ 521.17318 208.0
[M+H-H2O]+ 465.20728 206.6
[M+HCOO]- 527.20822 223.2
[M+CH3COO]- 541.22387 246.5
[M+Na-2H]- 503.18469 218.4
[M]+ 482.20947 218.5
[M]- 482.21057 218.5
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.