CID 6913053

Einecs 265-034-2

Structural Information

Molecular Formula
C32H35N2O8S2
SMILES
CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)/C=C\4/N(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-[(2Z)-5-methyl-2-[(2E)-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 253.6
[M+Na]+ 662.17272 258.9
[M-H]- 638.17622 261.5
[M+NH4]+ 657.21732 254.0
[M+K]+ 678.14666 249.5
[M+H-H2O]+ 622.18076 250.7
[M+HCOO]- 684.18170 255.8
[M+CH3COO]- 698.19735 247.8
[M+Na-2H]- 660.15817 256.4
[M]+ 639.18295 262.5
[M]- 639.18405 262.5
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

No patent data available for this compound.