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 220.9
[M+Na]+ 906.88022 231.5
[M-H]- 882.88372 221.0
[M+NH4]+ 901.92482 225.9
[M+K]+ 922.85416 219.9
[M+H-H2O]+ 866.88826 217.2
[M+HCOO]- 928.88920 228.0
[M+CH3COO]- 942.90485 231.7
[M+Na-2H]- 904.86567 238.0
[M]+ 883.89045 249.2
[M]- 883.89155 249.2
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.