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

12
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 268.3
[M+Na]+ 802.08582 276.4
[M-H]- 778.08932 263.4
[M+NH4]+ 797.13042 266.2
[M+K]+ 818.05976 262.7
[M+H-H2O]+ 762.09386 262.4
[M+HCOO]- 824.09480 252.1
[M+CH3COO]- 838.11045 265.7
[M+Na-2H]- 800.07127 268.5
[M]+ 779.09605 273.5
[M]- 779.09715 273.5
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