CID 505074

N-(4-isopropylsulfonylphenyl)-n-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C27H25N3O4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C27H25N3O4S/c1-19(2)35(33,34)24-12-10-23(11-13-24)30(26(32)17-25(31)27-28-14-5-15-29-27)18-20-8-9-21-6-3-4-7-22(21)16-20/h3-16,19H,17-18H2,1-2H3
InChIKey
WFCJPHOXPBFLRJ-UHFFFAOYSA-N
Compound name
N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1566 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.16388 215.2
[M+Na]+ 510.14582 219.2
[M-H]- 486.14932 223.3
[M+NH4]+ 505.19042 219.9
[M+K]+ 526.11976 214.4
[M+H-H2O]+ 470.15386 203.7
[M+HCOO]- 532.15480 226.7
[M+CH3COO]- 546.17045 241.0
[M+Na-2H]- 508.13127 217.5
[M]+ 487.15605 219.4
[M]- 487.15715 219.4
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.