PubChemLite - Schembl7255373 (C29H27NO5S2)

Structural Information

Molecular Formula

SMILES

C[C@H](COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)O[C@@H](C)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H27NO5S2/c1-19(22-9-5-3-6-10-22)18-34-24-14-13-21(15-25(24)35-20(2)23-11-7-4-8-12-23)16-26-28(33)30(17-27(31)32)29(36)37-26/h3-16,19-20H,17-18H2,1-2H3,(H,31,32)/b26-16-/t19-,20+/m1/s1

InChIKey

IHMOUGVGMCRSBF-JSGAXHAPSA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-[(1S)-1-phenylethoxy]-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	534.14034	226.7
[M+Na]+	556.12228	230.4
[M-H]-	532.12578	235.5
[M+NH4]+	551.16688	231.7
[M+K]+	572.09622	223.2
[M+H-H2O]+	516.13032	217.9
[M+HCOO]-	578.13126	232.5
[M+CH3COO]-	592.14691	241.3
[M+Na-2H]-	554.10773	218.8
[M]+	533.13251	230.1
[M]-	533.13361	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14034

226.7

[M+Na]+

556.12228

230.4

[M-H]-

532.12578

235.5

[M+NH4]+

551.16688

231.7

[M+K]+

572.09622

223.2

[M+H-H2O]+

516.13032

217.9

[M+HCOO]-

578.13126

232.5

[M+CH3COO]-

592.14691

241.3

[M+Na-2H]-

554.10773

218.8

[M]+

533.13251

230.1

[M]-

533.13361

230.1

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

Schembl7255373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe