CID 165362971

Dtxsid401023536

Structural Information

Molecular Formula
C37H30N10O17S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)NCCO)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)O
InChI
InChI=1S/C37H30N10O17S4/c48-10-9-38-35-41-36(39-19-1-5-23-17(11-19)13-29(67(59,60)61)31(33(23)51)46-44-25-15-21(65(53,54)55)3-7-27(25)49)43-37(42-35)40-20-2-6-24-18(12-20)14-30(68(62,63)64)32(34(24)52)47-45-26-16-22(66(56,57)58)4-8-28(26)50/h1-8,11-16,48-52H,9-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,38,39,40,41,42,43)
InChIKey
NIGRMUMOMVYSIH-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-(2-hydroxyethylamino)-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.0673 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.0746 301.3
[M+Na]+ 1037.0565 314.9
[M-H]- 1013.0600 303.4
[M+NH4]+ 1032.1011 307.2
[M+K]+ 1053.0305 300.6
[M+H-H2O]+ 997.06456 287.6
[M+HCOO]- 1059.0655 307.1
[M+CH3COO]- 1073.0812 308.8
[M+Na-2H]- 1035.0420 320.6
[M]+ 1014.0668 340.5
[M]- 1014.0678 340.5
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.