CID 73555412

Dtxsid20890480

Structural Information

Molecular Formula
C26H28N6O13S6
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)SCCCS(=O)(=O)O)SCCCS(=O)(=O)O
InChI
InChI=1S/C26H28N6O13S6/c1-45-22-14-18(32-31-17-5-4-16-12-19(50(39,40)41)15-23(20(16)13-17)51(42,43)44)6-7-21(22)27-24-28-25(46-8-2-10-48(33,34)35)30-26(29-24)47-9-3-11-49(36,37)38/h4-7,12-15H,2-3,8-11H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,27,28,29,30)
InChIKey
GSFKXHIOPJMDLU-UHFFFAOYSA-N
Compound name
7-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

824.00385 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.01113 243.2
[M+Na]+ 846.99307 257.4
[M-H]- 822.99657 243.3
[M+NH4]+ 842.03767 248.8
[M+K]+ 862.96701 241.0
[M+H-H2O]+ 807.00111 233.8
[M+HCOO]- 869.00205 250.2
[M+CH3COO]- 883.01770 276.8
[M+Na-2H]- 844.97852 256.1
[M]+ 824.00330 276.9
[M]- 824.00440 276.9
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