CID 6452600

52238-69-4

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 264.6
[M+Na]+ 817.17928 271.7
[M+NH4]+ 812.22388 269.7
[M+K]+ 833.15322 266.4
[M-H]- 793.18278 264.0
[M+Na-2H]- 815.16473 286.4
[M]+ 794.18951 268.2
[M]- 794.19061 268.2
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