PubChemLite - 617697-32-2 (C29H27FN2O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC(=C(C(=C4)OC)OC)OC)/O)F

InChI

InChI=1S/C29H27FN2O8S/c1-7-10-40-28(36)26-15(3)31-29(41-26)32-22(17-12-19(37-4)25(39-6)20(13-17)38-5)21(24(34)27(32)35)23(33)16-9-8-14(2)18(30)11-16/h7-9,11-13,22,33H,1,10H2,2-6H3/b23-21+

InChIKey

KYAGOGNTMFOQMC-XTQSDGFTSA-N

Compound name

prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	583.15448	235.2
[M+Na]+	605.13642	242.6
[M-H]-	581.13992	244.8
[M+NH4]+	600.18102	239.6
[M+K]+	621.11036	238.3
[M+H-H2O]+	565.14446	226.6
[M+HCOO]-	627.14540	245.8
[M+CH3COO]-	641.16105	255.5
[M+Na-2H]-	603.12187	222.9
[M]+	582.14665	244.6
[M]-	582.14775	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.15448

235.2

[M+Na]+

605.13642

242.6

[M-H]-

581.13992

244.8

[M+NH4]+

600.18102

239.6

[M+K]+

621.11036

238.3

[M+H-H2O]+

565.14446

226.6

[M+HCOO]-

627.14540

245.8

[M+CH3COO]-

641.16105

255.5

[M+Na-2H]-

603.12187

222.9

[M]+

582.14665

244.6

[M]-

582.14775

244.6

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

617697-32-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe