CID 136826529

790240-84-5

Structural Information

Molecular Formula
C34H46N12O5S
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC5=C(C=C4)NC(=O)N5)S(=O)(=O)O)NCCCN(CC)CC
InChI
InChI=1S/C34H46N12O5S/c1-5-45(6-2)17-9-15-35-31-40-32(36-16-10-18-46(7-3)8-4)42-33(41-31)37-23-11-13-25-22(19-23)20-28(52(49,50)51)29(30(25)47)44-43-24-12-14-26-27(21-24)39-34(48)38-26/h11-14,19-21,47H,5-10,15-18H2,1-4H3,(H2,38,39,48)(H,49,50,51)(H3,35,36,37,40,41,42)
InChIKey
CAIUTQYXPFOFOE-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.3435 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.35078 263.8
[M+Na]+ 757.33272 271.9
[M-H]- 733.33622 257.3
[M+NH4]+ 752.37732 266.1
[M+K]+ 773.30666 262.8
[M+H-H2O]+ 717.34076 244.5
[M+HCOO]- 779.34170 266.9
[M+CH3COO]- 793.35735 269.8
[M+Na-2H]- 755.31817 278.4
[M]+ 734.34295 298.8
[M]- 734.34405 298.8
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.