CID 172707

2,7-naphthalenedisulfonic acid, 5-((4-chloro-6-((3-((4-chloro-6-(1-methylethoxy)-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(2-(2-sulfophenyl)diazenyl)-, sodium salt (1:4)

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 247.0
[M+Na]+ 995.97347 260.7
[M-H]- 971.97697 245.4
[M+NH4]+ 991.01807 251.9
[M+K]+ 1011.9474 241.8
[M+H-H2O]+ 955.98151 233.6
[M+HCOO]- 1017.9825 253.1
[M+CH3COO]- 1031.9981 256.1
[M+Na-2H]- 993.95892 261.4
[M]+ 972.98370 284.0
[M]- 972.98480 284.0
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.