CID 116982

2-naphthalenesulfonic acid, 7-((4,6-bis((3-(diethylamino)propyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-(phenylazo)phenyl)azo)-, monoacetate (salt)

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 279.9
[M+Na]+ 805.36912 288.5
[M-H]- 781.37262 276.7
[M+NH4]+ 800.41372 283.6
[M+K]+ 821.34306 277.8
[M+H-H2O]+ 765.37716 260.1
[M+HCOO]- 827.37810 284.0
[M+CH3COO]- 841.39375 321.2
[M+Na-2H]- 803.35457 306.9
[M]+ 782.37935 322.3
[M]- 782.38045 322.3
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.