CID 3086019

2,7-naphthalenedisulfonic acid, 5-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-methyl-2-sulfophenyl)azo)-, tetrasodium salt

Structural Information

Molecular Formula
C28H24ClN7O16S5
SMILES
CC1=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=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C28H24ClN7O16S5/c1-14-2-7-19(21(10-14)55(43,44)45)35-36-24-22(56(46,47)48)12-15-11-18(54(40,41)42)13-20(23(15)25(24)37)31-28-33-26(29)32-27(34-28)30-16-3-5-17(6-4-16)53(38,39)9-8-52-57(49,50)51/h2-7,10-13,37H,8-9H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,30,31,32,33,34)
InChIKey
CKPVPFDQXPWGPO-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

908.95715 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.96443 244.7
[M+Na]+ 931.94637 259.2
[M-H]- 907.94987 246.4
[M+NH4]+ 926.99097 250.8
[M+K]+ 947.92031 242.1
[M+H-H2O]+ 891.95441 233.9
[M+HCOO]- 953.95535 252.1
[M+CH3COO]- 967.97100 255.2
[M+Na-2H]- 929.93182 261.1
[M]+ 908.95660 279.5
[M]- 908.95770 279.5
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.