CID 172352

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

Structural Information

Molecular Formula
C34H24Cl2N12O16S5
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl)S(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C34H24Cl2N12O16S5/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-20(24(13-17)68(59,60)61)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-21-6-1-2-7-23(21)67(56,57)58/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46)
InChIKey
VFKNUYMAFSGSLZ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-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

1085.9414 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.9487 261.7
[M+Na]+ 1108.9306 276.7
[M-H]- 1084.9341 262.0
[M+NH4]+ 1103.9752 267.5
[M+K]+ 1124.9046 258.7
[M+H-H2O]+ 1068.9387 249.7
[M+HCOO]- 1130.9396 268.3
[M+CH3COO]- 1144.9553 270.7
[M+Na-2H]- 1106.9161 276.7
[M]+ 1085.9409 300.0
[M]- 1085.9419 300.0
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.