CID 9579332

Chembl106558

Structural Information

Molecular Formula
C29H40N4O5S
SMILES
CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\C4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C29H40N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-11,18,24H,6,12-17,19-20H2,1-5H3/b30-27+
InChIKey
XUKFFCVBZPYDCD-KDJFERLWSA-N
Compound name
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.2719 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27918 233.2
[M+Na]+ 579.26112 233.2
[M-H]- 555.26462 239.5
[M+NH4]+ 574.30572 233.9
[M+K]+ 595.23506 223.6
[M+H-H2O]+ 539.26916 225.3
[M+HCOO]- 601.27010 236.8
[M+CH3COO]- 615.28575 243.8
[M+Na-2H]- 577.24657 232.4
[M]+ 556.27135 228.6
[M]- 556.27245 228.6
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.