PubChemLite - (3s)- & (3r)-3-(n-benzyloxycarbonyl)amino-2-keto-4-phenylbutyryl-[2'(r),5'(r)-bis(methoxymethyl)-3'(r),4'(s)-dimethoxypyrrolidine] (C28H36N2O8)

Structural Information

Molecular Formula

SMILES

COCC1C(C(C(N1C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)COC)OC)OC

InChI

InChI=1S/C28H36N2O8/c1-34-17-22-25(36-3)26(37-4)23(18-35-2)30(22)27(32)24(31)21(15-19-11-7-5-8-12-19)29-28(33)38-16-20-13-9-6-10-14-20/h5-14,21-23,25-26H,15-18H2,1-4H3,(H,29,33)

InChIKey

ZXTNCWITBWZELL-UHFFFAOYSA-N

Compound name

benzyl N-[4-[3,4-dimethoxy-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate

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]+	529.25448	225.6
[M+Na]+	551.23642	225.7
[M-H]-	527.23992	232.7
[M+NH4]+	546.28102	230.1
[M+K]+	567.21036	225.3
[M+H-H2O]+	511.24446	214.8
[M+HCOO]-	573.24540	242.0
[M+CH3COO]-	587.26105	248.3
[M+Na-2H]-	549.22187	219.0
[M]+	528.24665	232.6
[M]-	528.24775	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25448

225.6

[M+Na]+

551.23642

225.7

[M-H]-

527.23992

232.7

[M+NH4]+

546.28102

230.1

[M+K]+

567.21036

225.3

[M+H-H2O]+

511.24446

214.8

[M+HCOO]-

573.24540

242.0

[M+CH3COO]-

587.26105

248.3

[M+Na-2H]-

549.22187

219.0

[M]+

528.24665

232.6

[M]-

528.24775

232.6

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

(3s)- & (3r)-3-(n-benzyloxycarbonyl)amino-2-keto-4-phenylbutyryl-[2'(r),5'(r)-bis(methoxymethyl)-3'(r),4'(s)-dimethoxypyrrolidine]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe