CID 116664

64722-50-5

Structural Information

Molecular Formula
C32H35N2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C)CCCS(=O)(=O)O
InChI
InChI=1S/C32H34N2O8S2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKey
NFYQVUOVNAWSLM-UHFFFAOYSA-O
Compound name
3-[5-methyl-2-[2-[[5-phenyl-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
1
Annotation Hits

0
References

0
Patents

639.1835 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.19078 244.0
[M+Na]+ 662.17272 255.7
[M+NH4]+ 657.21732 246.8
[M+K]+ 678.14666 252.1
[M-H]- 638.17622 248.5
[M+Na-2H]- 660.15817 246.5
[M]+ 639.18295 248.0
[M]- 639.18405 248.0
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.