CID 73555994

63834-91-3

Structural Information

Molecular Formula
C29H33F6N4O6S2
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)N(C1=CC=CC3=[N+](C4=C(N3CCCCS(=O)(=O)O)C=C(C=C4)C(F)(F)F)C)CCCCS(=O)(=O)O
InChI
InChI=1S/C29H32F6N4O6S2/c1-36-22-12-10-20(28(30,31)32)18-24(22)38(14-3-5-16-46(40,41)42)26(36)8-7-9-27-37(2)23-13-11-21(29(33,34)35)19-25(23)39(27)15-4-6-17-47(43,44)45/h7-13,18-19H,3-6,14-17H2,1-2H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
WKNCSYCATRLQOT-UHFFFAOYSA-O
Compound name
4-[3-methyl-2-[3-[1-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.17456 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.18184 262.5
[M+Na]+ 734.16378 269.7
[M-H]- 710.16728 256.9
[M+NH4]+ 729.20838 261.0
[M+K]+ 750.13772 255.8
[M+H-H2O]+ 694.17182 255.5
[M+HCOO]- 756.17276 254.8
[M+CH3COO]- 770.18841 257.7
[M+Na-2H]- 732.14923 264.2
[M]+ 711.17401 264.1
[M]- 711.17511 264.1
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.