CID 392050

Nsc691845

Structural Information

Molecular Formula
C25H32N6O3S
SMILES
CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])N=C4C=CC(=CC4=C3N(C1=S)CCCN(C)C)OC
InChI
InChI=1S/C25H32N6O3S/c1-27(2)12-6-14-29-20-10-11-21(31(32)33)23-22(20)24(30(25(29)35)15-7-13-28(3)4)18-16-17(34-5)8-9-19(18)26-23/h8-11,16H,6-7,12-15H2,1-5H3
InChIKey
RBHXOBSHRBIEEE-UHFFFAOYSA-N
Compound name
14,16-bis[3-(dimethylamino)propyl]-4-methoxy-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

496.22565 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23293 218.9
[M+Na]+ 519.21487 223.1
[M-H]- 495.21837 221.7
[M+NH4]+ 514.25947 225.3
[M+K]+ 535.18881 214.3
[M+H-H2O]+ 479.22291 211.7
[M+HCOO]- 541.22385 230.1
[M+CH3COO]- 555.23950 251.7
[M+Na-2H]- 517.20032 223.9
[M]+ 496.22510 226.2
[M]- 496.22620 226.2
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.