PubChemLite - 141599-68-0 (C29H39NO5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C29H39NO5S/c1-10-34-27(33)25-23(35-22-12-11-21(31)18(24(22)25)15-30(8)9)16-36-17-13-19(28(2,3)4)26(32)20(14-17)29(5,6)7/h11-14,31-32H,10,15-16H2,1-9H3

InChIKey

ZWDIWVZXNTVXST-UHFFFAOYSA-N

Compound name

ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-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]+	514.26218	229.9
[M+Na]+	536.24412	236.2
[M-H]-	512.24762	237.5
[M+NH4]+	531.28872	238.5
[M+K]+	552.21806	233.9
[M+H-H2O]+	496.25216	223.3
[M+HCOO]-	558.25310	240.5
[M+CH3COO]-	572.26875	248.8
[M+Na-2H]-	534.22957	227.2
[M]+	513.25435	242.2
[M]-	513.25545	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26218

229.9

[M+Na]+

536.24412

236.2

[M-H]-

512.24762

237.5

[M+NH4]+

531.28872

238.5

[M+K]+

552.21806

233.9

[M+H-H2O]+

496.25216

223.3

[M+HCOO]-

558.25310

240.5

[M+CH3COO]-

572.26875

248.8

[M+Na-2H]-

534.22957

227.2

[M]+

513.25435

242.2

[M]-

513.25545

242.2

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

141599-68-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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