1000164-43-1 (C28H34N2O7)

Structural Information

Molecular Formula

SMILES

CC1(N([C@@H](CO1)C(=O)O)C(=O)[C@H](COC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C

InChI

InChI=1S/C28H34N2O7/c1-27(2,3)36-15-22(24(31)30-23(25(32)33)16-37-28(30,4)5)29-26(34)35-14-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-23H,14-16H2,1-5H3,(H,29,34)(H,32,33)/t22-,23-/m0/s1

InChIKey

OXEDICXRSSILSN-GOTSBHOMSA-N

Compound name

(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-2,2-dimethyl-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]+	511.243876	222.8
[M+Na]+	533.225818	225.4
[M-H]-	509.229324	228.8
[M+NH4]+	528.270423	232.6
[M+K]+	549.199758	225.1
[M+H-H2O]+	493.233860	217.0
[M+HCOO]-	555.234801	233.8
[M+CH3COO]-	569.250451	243.4
[M+Na-2H]-	531.211266	220.4
[M]+	510.23605142	228.2
[M]-	510.23714858	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.243876

222.8

[M+Na]+

533.225818

225.4

[M-H]-

509.229324

228.8

[M+NH4]+

528.270423

232.6

[M+K]+

549.199758

225.1

[M+H-H2O]+

493.233860

217.0

[M+HCOO]-

555.234801

233.8

[M+CH3COO]-

569.250451

243.4

[M+Na-2H]-

531.211266

220.4

[M]+

510.23605142

228.2

[M]-

510.23714858

228.2

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

1000164-43-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe