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 240.4
[M+Na]+ 1362.7108 253.8
[M-H]- 1338.7143 241.4
[M+NH4]+ 1357.7554 246.1
[M+K]+ 1378.6848 239.0
[M+H-H2O]+ 1322.7189 238.2
[M+HCOO]- 1384.7198 247.5
[M+CH3COO]- 1398.7355 250.0
[M+Na-2H]- 1360.6963 254.2
[M]+ 1339.7211 270.6
[M]- 1339.7221 270.6
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.