PubChemLite - 609793-58-0 (C30H23FN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CC=NC=C3)C4=CC(=CC=C4)OC5=CC=CC=C5)/O)F

InChI

InChI=1S/C30H23FN2O5/c1-37-25-11-10-21(17-24(25)31)28(34)26-27(33(30(36)29(26)35)18-19-12-14-32-15-13-19)20-6-5-9-23(16-20)38-22-7-3-2-4-8-22/h2-17,27,34H,18H2,1H3/b28-26+

InChIKey

LXBGPPLLTDMLRA-BYCLXTJYSA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-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]+	511.16638	223.6
[M+Na]+	533.14832	229.7
[M-H]-	509.15182	234.4
[M+NH4]+	528.19292	226.8
[M+K]+	549.12226	222.5
[M+H-H2O]+	493.15636	209.5
[M+HCOO]-	555.15730	238.6
[M+CH3COO]-	569.17295	230.1
[M+Na-2H]-	531.13377	218.3
[M]+	510.15855	222.8
[M]-	510.15965	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16638

223.6

[M+Na]+

533.14832

229.7

[M-H]-

509.15182

234.4

[M+NH4]+

528.19292

226.8

[M+K]+

549.12226

222.5

[M+H-H2O]+

493.15636

209.5

[M+HCOO]-

555.15730

238.6

[M+CH3COO]-

569.17295

230.1

[M+Na-2H]-

531.13377

218.3

[M]+

510.15855

222.8

[M]-

510.15965

222.8

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

609793-58-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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