CID 162996

Dtxsid70936367

Structural Information

Molecular Formula
C32H34ClN2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C32H33ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
BYQTWRXZZZOKSB-UHFFFAOYSA-O
Compound name
4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

673.14453 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.15181 249.7
[M+Na]+ 696.13375 261.7
[M+NH4]+ 691.17835 252.6
[M+K]+ 712.10769 257.9
[M-H]- 672.13725 254.0
[M+Na-2H]- 694.11920 252.0
[M]+ 673.14398 253.9
[M]- 673.14508 253.9
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