PubChemLite - Schembl13788280 (C33H39N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4)(C)C)O

InChI

InChI=1S/C33H39N3O5S/c1-22-12-11-13-23(2)29(22)41-20-27(37)35-26(18-24-14-7-5-8-15-24)28(38)32(40)36-21-42-33(3,4)30(36)31(39)34-19-25-16-9-6-10-17-25/h5-17,26,28,30,38H,18-21H2,1-4H3,(H,34,39)(H,35,37)/t26-,28-,30+/m0/s1

InChIKey

XVRIKKMTRFDOTP-BTIIJPOSSA-N

Compound name

(4R)-N-benzyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

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]+	590.26833	241.4
[M+Na]+	612.25027	240.4
[M-H]-	588.25377	249.7
[M+NH4]+	607.29487	244.7
[M+K]+	628.22421	236.6
[M+H-H2O]+	572.25831	231.5
[M+HCOO]-	634.25925	250.6
[M+CH3COO]-	648.27490	259.1
[M+Na-2H]-	610.23572	234.7
[M]+	589.26050	243.3
[M]-	589.26160	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.26833

241.4

[M+Na]+

612.25027

240.4

[M-H]-

588.25377

249.7

[M+NH4]+

607.29487

244.7

[M+K]+

628.22421

236.6

[M+H-H2O]+

572.25831

231.5

[M+HCOO]-

634.25925

250.6

[M+CH3COO]-

648.27490

259.1

[M+Na-2H]-

610.23572

234.7

[M]+

589.26050

243.3

[M]-

589.26160

243.3

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

Schembl13788280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe