CID 177844276

Dtxsid001377676

Structural Information

Molecular Formula
C37H29N9O17S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1C3=NC(=NC(=N3)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)O)S(=O)(=O)O)NCCO)S(=O)(=O)O)N=NC7=C(C=C(C=C7)S(=O)(=O)O)O)O
InChI
InChI=1S/C37H29N9O17S4/c47-10-9-38-36-40-35(17-1-5-23-18(11-17)13-29(66(58,59)60)31(33(23)50)45-43-25-7-3-21(15-27(25)48)64(52,53)54)41-37(42-36)39-20-2-6-24-19(12-20)14-30(67(61,62)63)32(34(24)51)46-44-26-8-4-22(16-28(26)49)65(55,56)57/h1-8,11-16,47-51H,9-10H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,38,39,40,41,42)
InChIKey
ZHOWMGQSPRSORB-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[4-(2-hydroxyethylamino)-6-[[5-hydroxy-6-[(2-hydroxy-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]-3-[(2-hydroxy-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.0564 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.0637 295.6
[M+Na]+ 1022.0456 309.7
[M-H]- 998.04912 297.8
[M+NH4]+ 1017.0902 301.7
[M+K]+ 1038.0196 294.2
[M+H-H2O]+ 982.05366 282.1
[M+HCOO]- 1044.0546 301.8
[M+CH3COO]- 1058.0703 303.6
[M+Na-2H]- 1020.0311 313.7
[M]+ 999.05585 335.0
[M]- 999.05695 335.0
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.