CID 59873800

60507-44-0

Structural Information

Molecular Formula
C33H31N2O8S2
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O)N3CCCS(=O)(=O)O
InChI
InChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)/p+1
InChIKey
IVGGVQXDRAUSOK-UHFFFAOYSA-O
Compound name
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

647.15216 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.15944 241.9
[M+Na]+ 670.14138 256.6
[M+NH4]+ 665.18598 246.1
[M+K]+ 686.11532 251.6
[M-H]- 646.14488 249.6
[M+Na-2H]- 668.12683 248.3
[M]+ 647.15161 247.5
[M]- 647.15271 247.5
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