510712-17-1 (C24H28N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCOC)C3=CN=CC=C3)/O)OC(C)C

InChI

InChI=1S/C24H28N2O5/c1-15(2)31-19-9-8-17(13-16(19)3)22(27)20-21(18-7-5-10-25-14-18)26(11-6-12-30-4)24(29)23(20)28/h5,7-10,13-15,21,27H,6,11-12H2,1-4H3/b22-20+

InChIKey

YKIVSPLGHXDHCC-LSDHQDQOSA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.207106	202.7
[M+Na]+	447.189048	208.4
[M-H]-	423.192554	208.6
[M+NH4]+	442.233653	210.9
[M+K]+	463.162988	203.8
[M+H-H2O]+	407.197090	192.9
[M+HCOO]-	469.198031	218.1
[M+CH3COO]-	483.213681	227.7
[M+Na-2H]-	445.174496	196.8
[M]+	424.19928142	205.7
[M]-	424.20037858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.207106

202.7

[M+Na]+

447.189048

208.4

[M-H]-

423.192554

208.6

[M+NH4]+

442.233653

210.9

[M+K]+

463.162988

203.8

[M+H-H2O]+

407.197090

192.9

[M+HCOO]-

469.198031

218.1

[M+CH3COO]-

483.213681

227.7

[M+Na-2H]-

445.174496

196.8

[M]+

424.19928142

205.7

[M]-

424.20037858

205.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

510712-17-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe