CID 135853734

85665-98-1

Structural Information

Molecular Formula
C32H29Cl2N15O15S4
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCO)Cl)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)NC6=NC(=NC(=N6)NCCO)Cl)S(=O)(=O)O)N)O)S(=O)(=O)O
InChI
InChI=1S/C32H29Cl2N15O15S4/c33-27-40-29(36-5-7-50)44-31(42-27)38-14-1-3-18(65(53,54)55)16(11-14)46-48-24-20(67(59,60)61)9-13-10-21(68(62,63)64)25(26(52)22(13)23(24)35)49-47-17-12-15(2-4-19(17)66(56,57)58)39-32-43-28(34)41-30(45-32)37-6-8-51/h1-4,9-12,50-52H,5-8,35H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,36,38,40,42,44)(H2,37,39,41,43,45)
InChIKey
MZSDYNMXJOKVLO-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1061.0227 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.0300 275.1
[M+Na]+ 1084.0119 286.6
[M-H]- 1060.0154 272.7
[M+NH4]+ 1079.0565 279.1
[M+K]+ 1099.9859 272.4
[M+H-H2O]+ 1044.0200 261.6
[M+HCOO]- 1106.0209 279.5
[M+CH3COO]- 1120.0366 281.6
[M+Na-2H]- 1081.9974 294.1
[M]+ 1061.0222 309.4
[M]- 1061.0232 309.4
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.