CID 505081

Zinc03625053

Structural Information

Molecular Formula
C33H29N3O4S
SMILES
CC(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C5=NC=CC=N5
InChI
InChI=1S/C33H29N3O4S/c1-24(20-25-8-3-2-4-9-25)41(39,40)30-16-14-29(15-17-30)36(32(38)22-31(37)33-34-18-7-19-35-33)23-26-12-13-27-10-5-6-11-28(27)21-26/h2-19,21,24H,20,22-23H2,1H3
InChIKey
ZKZHEKYCGBYSSH-UHFFFAOYSA-N
Compound name
N-(naphthalen-2-ylmethyl)-3-oxo-N-[4-(1-phenylpropan-2-ylsulfonyl)phenyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.18787 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19515 234.1
[M+Na]+ 586.17709 236.2
[M-H]- 562.18059 244.0
[M+NH4]+ 581.22169 234.7
[M+K]+ 602.15103 230.3
[M+H-H2O]+ 546.18513 220.6
[M+HCOO]- 608.18607 244.4
[M+CH3COO]- 622.20172 238.6
[M+Na-2H]- 584.16254 236.1
[M]+ 563.18732 236.9
[M]- 563.18842 236.9
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.