CID 6086676

32634-36-9

Structural Information

Molecular Formula
C29H33N6O3S
SMILES
CCN\1C2=C(C=C(C=C2)C#N)N(/C1=C/C=C/C3=[N+](C4=C(N3CCCCS(=O)(=O)O)C=C(C=C4)C#N)CC)CC
InChI
InChI=1S/C29H32N6O3S/c1-4-32-24-14-12-22(20-30)18-26(24)34(6-3)28(32)10-9-11-29-33(5-2)25-15-13-23(21-31)19-27(25)35(29)16-7-8-17-39(36,37)38/h9-15,18-19H,4-8,16-17H2,1-3H3/p+1
InChIKey
YWYCGJBGMVFFMH-UHFFFAOYSA-O
Compound name
4-[6-cyano-2-[(E,3E)-3-(5-cyano-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.23346 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24074 235.5
[M+Na]+ 568.22268 245.0
[M-H]- 544.22618 235.8
[M+NH4]+ 563.26728 238.3
[M+K]+ 584.19662 232.2
[M+H-H2O]+ 528.23072 219.1
[M+HCOO]- 590.23166 236.3
[M+CH3COO]- 604.24731 251.3
[M+Na-2H]- 566.20813 230.2
[M]+ 545.23291 230.9
[M]- 545.23401 230.9
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

No patent data available for this compound.