CID 116982

71032-95-6

Structural Information

Molecular Formula
C39H50N12O4S
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=CC=C5)S(=O)(=O)O)NCCCN(CC)CC
InChI
InChI=1S/C39H50N12O4S/c1-5-50(6-2)24-12-22-40-37-43-38(41-23-13-25-51(7-3)8-4)45-39(44-37)42-32-20-21-33-28(26-32)27-34(56(53,54)55)35(36(33)52)49-48-31-18-16-30(17-19-31)47-46-29-14-10-9-11-15-29/h9-11,14-21,26-27,52H,5-8,12-13,22-25H2,1-4H3,(H,53,54,55)(H3,40,41,42,43,44,45)
InChIKey
QLCNEDBYCXIYEP-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

782.3799 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.38718 277.2
[M+Na]+ 805.36912 283.4
[M+NH4]+ 800.41372 282.1
[M+K]+ 821.34306 275.7
[M-H]- 781.37262 276.6
[M+Na-2H]- 803.35457 294.8
[M]+ 782.37935 280.8
[M]- 782.38045 280.8
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.