PubChemLite - Schembl6242921 (C33H38FN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C([C@H]3C(=O)NCC4=CC=CC=C4F)(C)C)OC)O

InChI

InChI=1S/C33H38FN3O6/c1-20-23(14-10-16-26(20)38)30(40)36-25(17-21-11-6-5-7-12-21)28(39)32(42)37-19-27(43-4)33(2,3)29(37)31(41)35-18-22-13-8-9-15-24(22)34/h5-16,25,27-29,38-39H,17-19H2,1-4H3,(H,35,41)(H,36,40)/t25-,27+,28-,29+/m0/s1

InChIKey

RRGOHHCHARGZSP-ODZKJMSWSA-N

Compound name

(2S,4S)-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-4-methoxy-3,3-dimethylpyrrolidine-2-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]+	592.28178	240.9
[M+Na]+	614.26372	241.1
[M-H]-	590.26722	247.8
[M+NH4]+	609.30832	243.2
[M+K]+	630.23766	238.1
[M+H-H2O]+	574.27176	230.0
[M+HCOO]-	636.27270	252.4
[M+CH3COO]-	650.28835	261.8
[M+Na-2H]-	612.24917	232.4
[M]+	591.27395	239.8
[M]-	591.27505	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.28178

240.9

[M+Na]+

614.26372

241.1

[M-H]-

590.26722

247.8

[M+NH4]+

609.30832

243.2

[M+K]+

630.23766

238.1

[M+H-H2O]+

574.27176

230.0

[M+HCOO]-

636.27270

252.4

[M+CH3COO]-

650.28835

261.8

[M+Na-2H]-

612.24917

232.4

[M]+

591.27395

239.8

[M]-

591.27505

239.8

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

Schembl6242921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe