CID 136252424

108692-09-7

Structural Information

Molecular Formula
C24H22Cl2N4O18S5
SMILES
C1=C2C(=CC(=C1S(=O)O)NCCOS(=O)(=O)O)OC3=C(C4=C(C(=C3N2)Cl)OC5=CC(=NCCOS(=O)(=O)O)C(=CC5=N4)S(=O)(=O)CCOS(=O)(=O)O)Cl
InChI
InChI=1S/C24H22Cl2N4O18S5/c25-19-21-23(47-15-7-13(27-1-3-44-51(35,36)37)17(49(31)32)9-11(15)29-21)20(26)22-24(19)48-16-8-14(28-2-4-45-52(38,39)40)18(10-12(16)30-22)50(33,34)6-5-46-53(41,42)43/h7-10,27,29H,1-6H2,(H,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
MWXKMJWETOSZJQ-UHFFFAOYSA-N
Compound name
6,13-dichloro-10-(2-sulfooxyethylamino)-3-(2-sulfooxyethylimino)-2-(2-sulfooxyethylsulfonyl)-7H-[1,4]benzoxazino[2,3-b]phenoxazine-9-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

883.891 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.89828 223.8
[M+Na]+ 906.88022 231.0
[M+NH4]+ 901.92482 227.8
[M+K]+ 922.85416 232.9
[M-H]- 882.88372 222.7
[M+Na-2H]- 904.86567 250.2
[M]+ 883.89045 225.9
[M]- 883.89155 225.9
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.