PubChemLite - 1196703-48-6 (C31H32N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](N(C(O1)(C)C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C31H32N2O6/c1-19-27(29(35)36)33(31(2,3)39-19)28(34)26(17-20-11-5-4-6-12-20)32-30(37)38-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,17-18H2,1-3H3,(H,32,37)(H,35,36)/t19-,26+,27+/m1/s1

InChIKey

FFOYZGOZWLCJDO-VHEIIQRDSA-N

Compound name

(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic 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]+	529.23328	228.1
[M+Na]+	551.21522	231.1
[M-H]-	527.21872	237.4
[M+NH4]+	546.25982	236.6
[M+K]+	567.18916	228.6
[M+H-H2O]+	511.22326	219.9
[M+HCOO]-	573.22420	240.6
[M+CH3COO]-	587.23985	247.6
[M+Na-2H]-	549.20067	223.0
[M]+	528.22545	231.3
[M]-	528.22655	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23328

228.1

[M+Na]+

551.21522

231.1

[M-H]-

527.21872

237.4

[M+NH4]+

546.25982

236.6

[M+K]+

567.18916

228.6

[M+H-H2O]+

511.22326

219.9

[M+HCOO]-

573.22420

240.6

[M+CH3COO]-

587.23985

247.6

[M+Na-2H]-

549.20067

223.0

[M]+

528.22545

231.3

[M]-

528.22655

231.3

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

1196703-48-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe