CID 129011795

Einecs 285-626-4

Structural Information

Molecular Formula
C36H18Cl6N12O20S6
SMILES
C1=CC(=C(C2=C1N=C3C(=C(C4=NC5=C(C(=CC(=C5)NC6=C(C(=C(C=C6)NC7=NC(=NC(=N7)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC4=C3Cl)Cl)O2)S(=O)(=O)O)NC8=C(C(=C(C=C8)NC9=NC(=NC(=N9)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H18Cl6N12O20S6/c37-18-20-25(74-23-10(45-20)1-2-11(26(23)76(58,59)60)44-13-4-6-15(48-36-53-33(41)50-34(42)54-36)30(80(70,71)72)28(13)78(64,65)66)19(38)21-24(18)73-22-16(46-21)7-9(8-17(22)75(55,56)57)43-12-3-5-14(47-35-51-31(39)49-32(40)52-35)29(79(67,68)69)27(12)77(61,62)63/h1-8,43-44H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,47,49,51,52)(H,48,50,53,54)
InChIKey
VDKSJCFVFPVGTC-UHFFFAOYSA-N
Compound name
6,13-dichloro-3,9-bis[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2,3-disulfoanilino]-[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

1339.7216 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1340.7289 248.7
[M+Na]+ 1362.7108 255.4
[M+NH4]+ 1357.7554 253.3
[M+K]+ 1378.6848 258.3
[M-H]- 1338.7143 251.1
[M+Na-2H]- 1360.6963 269.3
[M]+ 1339.7211 252.1
[M]- 1339.7221 252.1
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.