CID 56841440

Einecs 301-412-6

Structural Information

Molecular Formula
C36H18Cl6N12O14S4
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(=CC(=C7)NC8=C(C=C(C=C8)NC9=NC(=NC(=N9)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)OC6=C5Cl)Cl)O4)S(=O)(=O)O
InChI
InChI=1S/C36H18Cl6N12O14S4/c37-22-24-29(68-27-16(47-24)5-6-17(30(27)72(64,65)66)46-15-4-2-12(9-20(15)70(58,59)60)45-36-53-33(41)50-34(42)54-36)23(38)25-28(22)67-26-18(48-25)7-13(10-21(26)71(61,62)63)43-14-3-1-11(8-19(14)69(55,56)57)44-35-51-31(39)49-32(40)52-35/h1-10,43,46H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,44,49,51,52)(H,45,50,53,54)
InChIKey
QCKRQIKZNLKKBX-UHFFFAOYSA-N
Compound name
6,13-dichloro-3,9-bis[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

1179.808 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.8153 234.1
[M+Na]+ 1202.7972 241.1
[M+NH4]+ 1197.8418 239.0
[M+K]+ 1218.7712 244.9
[M-H]- 1178.8007 236.5
[M+Na-2H]- 1200.7827 255.2
[M]+ 1179.8075 237.6
[M]- 1179.8085 237.6
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.