CID 483340

Chembl106803

Structural Information

Molecular Formula
C33H37N5O4
SMILES
C=CCN(C1CCN(CC1)CCC(CN2C=NC3=CC=CC=C32)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C33H37N5O4/c1-2-19-37(33(39)42-24-26-12-14-30(15-13-26)38(40)41)29-17-21-35(22-18-29)20-16-28(27-8-4-3-5-9-27)23-36-25-34-31-10-6-7-11-32(31)36/h2-15,25,28-29H,1,16-24H2
InChIKey
YQWSBFBPYMXNID-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[4-(benzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

567.28455 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.29183 236.7
[M+Na]+ 590.27377 234.1
[M-H]- 566.27727 245.2
[M+NH4]+ 585.31837 236.1
[M+K]+ 606.24771 224.2
[M+H-H2O]+ 550.28181 225.8
[M+HCOO]- 612.28275 250.8
[M+CH3COO]- 626.29840 251.4
[M+Na-2H]- 588.25922 236.5
[M]+ 567.28400 234.1
[M]- 567.28510 234.1
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.