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

287
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 240.0
[M+Na]+ 640.04782 247.4
[M-H]- 616.05132 245.5
[M+NH4]+ 635.09242 243.6
[M+K]+ 656.02176 238.0
[M+H-H2O]+ 600.05586 240.0
[M+HCOO]- 662.05680 234.1
[M+CH3COO]- 676.07245 238.3
[M+Na-2H]- 638.03327 242.9
[M]+ 617.05805 252.3
[M]- 617.05915 252.3
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