CID 6479840

N-(3-{[4-(2h-benzo[d]1,3-dioxolen-5-ylmethyl)piperazinyl]methyl}}-2-methyl-5-phenylpyrrolyl)-4-pyridylcarboxamide

Structural Information

Molecular Formula
C30H31N5O3
SMILES
CC1=C(C=C(N1NC(=O)C2=CC=NC=C2)C3=CC=CC=C3)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C30H31N5O3/c1-22-26(20-34-15-13-33(14-16-34)19-23-7-8-28-29(17-23)38-21-37-28)18-27(24-5-3-2-4-6-24)35(22)32-30(36)25-9-11-31-12-10-25/h2-12,17-18H,13-16,19-21H2,1H3,(H,32,36)
InChIKey
XVHVYZNDSMFNDS-UHFFFAOYSA-N
Compound name
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.24268 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.24996 221.6
[M+Na]+ 532.23190 225.0
[M-H]- 508.23540 233.5
[M+NH4]+ 527.27650 222.4
[M+K]+ 548.20584 219.9
[M+H-H2O]+ 492.23994 208.3
[M+HCOO]- 554.24088 232.9
[M+CH3COO]- 568.25653 227.1
[M+Na-2H]- 530.21735 216.9
[M]+ 509.24213 219.8
[M]- 509.24323 219.8
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.