CID 21026733

1,5-naphthalenedisulfonic acid, 3-(2-(4-((4,6-bis((3-sulfopropyl)thio)-1,3,5-triazin-2-yl)amino)-5-methoxy-2-methylphenyl)diazenyl)-, sodium salt (1:4)

Structural Information

Molecular Formula
C27H30N6O13S6
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)SCCCS(=O)(=O)O)SCCCS(=O)(=O)O
InChI
InChI=1S/C27H30N6O13S6/c1-16-12-21(28-25-29-26(47-8-4-10-49(34,35)36)31-27(30-25)48-9-5-11-50(37,38)39)22(46-2)15-20(16)33-32-17-13-19-18(24(14-17)52(43,44)45)6-3-7-23(19)51(40,41)42/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31)
InChIKey
MQNUWAMSQUIUHD-UHFFFAOYSA-N
Compound name
3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

838.01953 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.02681 254.3
[M+Na]+ 861.00875 261.8
[M+NH4]+ 856.05335 258.0
[M+K]+ 876.98269 259.0
[M-H]- 837.01225 252.8
[M+Na-2H]- 858.99420 277.4
[M]+ 838.01898 256.5
[M]- 838.02008 256.5
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

patents stripe