339531-50-9 (C27H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N1[C@@H](COC1(C)C)C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C27H32N2O6/c1-16(2)13-22(24(30)29-23(25(31)32)15-35-27(29,3)4)28-26(33)34-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,16,21-23H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t22-,23-/m0/s1

InChIKey

BUYLKVIICSUHDX-GOTSBHOMSA-N

Compound name

(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-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]+	481.233316	217.3
[M+Na]+	503.215258	220.0
[M-H]-	479.218764	223.3
[M+NH4]+	498.259863	228.2
[M+K]+	519.189198	218.7
[M+H-H2O]+	463.223300	210.9
[M+HCOO]-	525.224241	229.0
[M+CH3COO]-	539.239891	239.4
[M+Na-2H]-	501.200706	212.0
[M]+	480.22549142	220.9
[M]-	480.22658858	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.233316

217.3

[M+Na]+

503.215258

220.0

[M-H]-

479.218764

223.3

[M+NH4]+

498.259863

228.2

[M+K]+

519.189198

218.7

[M+H-H2O]+

463.223300

210.9

[M+HCOO]-

525.224241

229.0

[M+CH3COO]-

539.239891

239.4

[M+Na-2H]-

501.200706

212.0

[M]+

480.22549142

220.9

[M]-

480.22658858

220.9

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

339531-50-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe