155396-69-3 (C22H25NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1[C@H]([C@@H](O[C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19+/m0/s1

InChIKey

MSVWUXLRSKRKFZ-IPMKNSEASA-N

Compound name

(2R,4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-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]+	400.175456	193.8
[M+Na]+	422.157398	199.0
[M-H]-	398.160904	201.9
[M+NH4]+	417.202003	203.0
[M+K]+	438.131338	197.9
[M+H-H2O]+	382.165440	185.6
[M+HCOO]-	444.166381	209.0
[M+CH3COO]-	458.182031	218.9
[M+Na-2H]-	420.142846	192.5
[M]+	399.16763142	197.1
[M]-	399.16872858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.175456

193.8

[M+Na]+

422.157398

199.0

[M-H]-

398.160904

201.9

[M+NH4]+

417.202003

203.0

[M+K]+

438.131338

197.9

[M+H-H2O]+

382.165440

185.6

[M+HCOO]-

444.166381

209.0

[M+CH3COO]-

458.182031

218.9

[M+Na-2H]-

420.142846

192.5

[M]+

399.16763142

197.1

[M]-

399.16872858

197.1

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

155396-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe