CID 136086321

120029-06-3

Structural Information

Molecular Formula
C39H50N12O7S2
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)NCCCN(CC)CC
InChI
InChI=1S/C39H50N12O7S2/c1-5-50(6-2)23-9-21-40-37-43-38(41-22-10-24-51(7-3)8-4)45-39(44-37)42-31-17-20-33-27(25-31)26-34(60(56,57)58)35(36(33)52)49-48-29-13-11-28(12-14-29)46-47-30-15-18-32(19-16-30)59(53,54)55/h11-20,25-26,52H,5-10,21-24H2,1-4H3,(H,53,54,55)(H,56,57,58)(H3,40,41,42,43,44,45)
InChIKey
YUKSYMLIUIODNA-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

862.3367 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.34398 291.8
[M+Na]+ 885.32592 301.5
[M-H]- 861.32942 290.0
[M+NH4]+ 880.37052 296.0
[M+K]+ 901.29986 289.2
[M+H-H2O]+ 845.33396 273.1
[M+HCOO]- 907.33490 296.1
[M+CH3COO]- 921.35055 298.3
[M+Na-2H]- 883.31137 317.8
[M]+ 862.33615 335.1
[M]- 862.33725 335.1
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.