CID 56841489

Einecs 302-709-3

Structural Information

Molecular Formula
C36H18Cl6N12O17S5
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)S(=O)(=O)O)NC3=C(C4=C(C=C3)N=C5C(=C(C6=NC7=C(C(=C(C=C7)NC8=C(C(=C(C=C8)NC9=NC(=NC(=N9)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC6=C5Cl)Cl)O4)S(=O)(=O)O
InChI
InChI=1S/C36H18Cl6N12O17S5/c37-19-22-26(71-24-13(47-22)4-6-15(28(24)74(61,62)63)45-16-7-8-17(48-36-53-33(41)50-34(42)54-36)30(76(67,68)69)29(16)75(64,65)66)20(38)21-25(19)70-23-12(46-21)3-5-14(27(23)73(58,59)60)44-11-2-1-10(9-18(11)72(55,56)57)43-35-51-31(39)49-32(40)52-35/h1-9,44-45H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,43,49,51,52)(H,48,50,53,54)
InChIKey
WNTULFIDBUTFBV-UHFFFAOYSA-N
Compound name
6,13-dichloro-3-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2,3-disulfoanilino]-10-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.7648 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.7721 234.1
[M+Na]+ 1282.7540 247.5
[M-H]- 1258.7575 233.8
[M+NH4]+ 1277.7986 239.6
[M+K]+ 1298.7280 232.3
[M+H-H2O]+ 1242.7621 230.6
[M+HCOO]- 1304.7630 241.1
[M+CH3COO]- 1318.7787 243.9
[M+Na-2H]- 1280.7395 247.9
[M]+ 1259.7643 266.1
[M]- 1259.7653 266.1
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.