CID 135730774

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-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-, sodium salt (1:4)

Structural Information

Molecular Formula
C29H26ClN7O19S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C29H26ClN7O19S6/c30-27-33-28(31-17-1-5-19(6-2-17)57(39,40)11-9-55-61(49,50)51)35-29(34-27)32-22-15-21(59(43,44)45)13-16-14-23(60(46,47)48)25(26(38)24(16)22)37-36-18-3-7-20(8-4-18)58(41,42)12-10-56-62(52,53)54/h1-8,13-15,38H,9-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,31,32,33,34,35)
InChIKey
SBUCIFKWSPOBTA-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

1002.9296 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.9369 247.0
[M+Na]+ 1025.9188 261.3
[M-H]- 1001.9223 249.6
[M+NH4]+ 1020.9634 253.2
[M+K]+ 1041.8928 244.6
[M+H-H2O]+ 985.92686 237.9
[M+HCOO]- 1047.9278 254.5
[M+CH3COO]- 1061.9435 257.3
[M+Na-2H]- 1023.9043 262.9
[M]+ 1002.9291 280.2
[M]- 1002.9301 280.2
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