PubChemLite - Y4k8la5xh8 (C23H20N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)C[C@H]4C(=O)NC(=O)S4

InChI

InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)/t20-/m0/s1

InChIKey

QQKNSPHAFATFNQ-FQEVSTJZSA-N

Compound name

(5S)-5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-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]+	421.12166	200.5
[M+Na]+	443.10360	208.3
[M-H]-	419.10710	211.2
[M+NH4]+	438.14820	209.9
[M+K]+	459.07754	203.0
[M+H-H2O]+	403.11164	192.5
[M+HCOO]-	465.11258	214.1
[M+CH3COO]-	479.12823	209.8
[M+Na-2H]-	441.08905	194.3
[M]+	420.11383	203.7
[M]-	420.11493	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12166

200.5

[M+Na]+

443.10360

208.3

[M-H]-

419.10710

211.2

[M+NH4]+

438.14820

209.9

[M+K]+

459.07754

203.0

[M+H-H2O]+

403.11164

192.5

[M+HCOO]-

465.11258

214.1

[M+CH3COO]-

479.12823

209.8

[M+Na-2H]-

441.08905

194.3

[M]+

420.11383

203.7

[M]-

420.11493

203.7

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

Y4k8la5xh8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe