CID 172707

71033-05-1

Structural Information

Molecular Formula
C31H25Cl2N11O14S4
SMILES
CC(C)OC1=NC(=NC(=N1)NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=CC=CC=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C31H25Cl2N11O14S4/c1-13(2)58-31-40-27(33)39-30(42-31)35-18-11-15(7-8-21(18)61(52,53)54)34-28-37-26(32)38-29(41-28)36-19-12-16(59(46,47)48)9-14-10-22(62(55,56)57)24(25(45)23(14)19)44-43-17-5-3-4-6-20(17)60(49,50)51/h3-13,45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,39,40,42)(H2,34,36,37,38,41)
InChIKey
LLULYZBVCWFURS-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.98425 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.99153 235.7
[M+Na]+ 995.97347 245.0
[M+NH4]+ 991.01807 241.9
[M+K]+ 1011.9474 244.3
[M-H]- 971.97697 237.2
[M+Na-2H]- 993.95892 262.1
[M]+ 972.98370 240.2
[M]- 972.98480 240.2
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

No patent data available for this compound.