PubChemLite - 618073-29-3 (C27H25FN2O5S)

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)OC)C)C4=CC=C(C=C4)C(C)C)/O)F

InChI

InChI=1S/C27H25FN2O5S/c1-13(2)16-8-10-17(11-9-16)21-20(22(31)18-7-6-14(3)19(28)12-18)23(32)25(33)30(21)27-29-15(4)24(36-27)26(34)35-5/h6-13,21,31H,1-5H3/b22-20+

InChIKey

HKXIQEIDUHNTSG-LSDHQDQOSA-N

Compound name

methyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)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]+	509.15410	220.2
[M+Na]+	531.13604	228.1
[M-H]-	507.13954	229.8
[M+NH4]+	526.18064	227.9
[M+K]+	547.10998	222.5
[M+H-H2O]+	491.14408	212.1
[M+HCOO]-	553.14502	230.3
[M+CH3COO]-	567.16067	241.9
[M+Na-2H]-	529.12149	207.8
[M]+	508.14627	224.6
[M]-	508.14737	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.15410

220.2

[M+Na]+

531.13604

228.1

[M-H]-

507.13954

229.8

[M+NH4]+

526.18064

227.9

[M+K]+

547.10998

222.5

[M+H-H2O]+

491.14408

212.1

[M+HCOO]-

553.14502

230.3

[M+CH3COO]-

567.16067

241.9

[M+Na-2H]-

529.12149

207.8

[M]+

508.14627

224.6

[M]-

508.14737

224.6

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

618073-29-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe