CID 6452600

Einecs 257-775-5

Structural Information

Molecular Formula
C33H34N10O10S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC3=NC(=NC(=N3)N(CCO)CCO)NC4=C(C=C(C=C4)N=NC5=CC(=CC=C5)S(=O)(=O)O)OC
InChI
InChI=1S/C33H34N10O10S2/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38)
InChIKey
XGKKZABZUBBORN-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

794.19006 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.19734 274.4
[M+Na]+ 817.17928 284.6
[M-H]- 793.18278 272.5
[M+NH4]+ 812.22388 278.4
[M+K]+ 833.15322 271.0
[M+H-H2O]+ 777.18732 255.4
[M+HCOO]- 839.18826 279.0
[M+CH3COO]- 853.20391 281.6
[M+Na-2H]- 815.16473 295.7
[M]+ 794.18951 312.1
[M]- 794.19061 312.1
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

patents stripe