CID 162365

39201-42-8

Structural Information

Molecular Formula
C25H27Cl2N2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C25H26Cl2N2O8S2/c1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35)/p+1
InChIKey
UWIGBSIQSANNEV-UHFFFAOYSA-O
Compound name
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

243
Patents

617.0586 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.06588 238.6
[M+Na]+ 640.04782 250.0
[M+NH4]+ 635.09242 241.7
[M+K]+ 656.02176 246.0
[M-H]- 616.05132 240.3
[M+Na-2H]- 638.03327 238.1
[M]+ 617.05805 242.1
[M]- 617.05915 242.1
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

patents stripe