CID 3008930

Chembl58004

Structural Information

Molecular Formula
C30H37N5O2
SMILES
CC1=C(C(=[N+](C=N1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H37N5O2/c1-23-28(24(2)34(37)22-31-23)29(36)32-20-16-30(3,17-21-32)33-18-14-27(15-19-33)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
InChIKey
AZSCGFLVNBRMKE-UHFFFAOYSA-N
Compound name
(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

499.29474 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30202 226.4
[M+Na]+ 522.28396 225.8
[M-H]- 498.28746 234.0
[M+NH4]+ 517.32856 226.5
[M+K]+ 538.25790 214.5
[M+H-H2O]+ 482.29200 213.8
[M+HCOO]- 544.29294 234.2
[M+CH3COO]- 558.30859 237.2
[M+Na-2H]- 520.26941 225.7
[M]+ 499.29419 215.7
[M]- 499.29529 215.7
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.