CID 6913068

33628-05-6

Structural Information

Molecular Formula
C29H31Cl2F6N4O6S2
SMILES
CCN1C2=C(C=C(C(=C2)Cl)C(F)(F)F)[N+](=C1/C=C/C=C/3\N(C4=C(N3CCCS(=O)(=O)O)C=C(C(=C4)Cl)C(F)(F)F)CC)CCCS(=O)(=O)O
InChI
InChI=1S/C29H30Cl2F6N4O6S2/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
TWSPMPJAHLXLEJ-UHFFFAOYSA-O
Compound name
3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

779.0966 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.10388 245.3
[M+Na]+ 802.08582 247.8
[M+NH4]+ 797.13042 242.9
[M+K]+ 818.05976 245.6
[M-H]- 778.08932 237.2
[M+Na-2H]- 800.07127 241.0
[M]+ 779.09605 243.7
[M]- 779.09715 243.7
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