CID 3079151

124485-98-9

Structural Information

Molecular Formula
C27H35N4O4S2
SMILES
CCOC(=O)C(CSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C)N
InChI
InChI=1S/C27H35N4O4S2/c1-8-35-23(32)18(28)13-36-37-14-21-15(2)22(34-7)9-10-31(21)25-29-19-11-16-17(12-20(19)30-25)27(5,6)24(33)26(16,3)4/h9-12,18H,8,13-14,28H2,1-7H3,(H,29,30)/q+1
InChIKey
SYVZTZWVEKPHHH-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.20996 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.21724 221.8
[M+Na]+ 566.19918 230.4
[M-H]- 542.20268 225.3
[M+NH4]+ 561.24378 232.7
[M+K]+ 582.17312 219.0
[M+H-H2O]+ 526.20722 219.5
[M+HCOO]- 588.20816 226.5
[M+CH3COO]- 602.22381 241.5
[M+Na-2H]- 564.18463 222.0
[M]+ 543.20941 231.8
[M]- 543.21051 231.8
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.