PubChemLite - 187389-52-2 (C22H30FN3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1

InChIKey

MIFGOLAMNLSLGH-QOKNQOGYSA-N

Compound name

methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate

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]+	468.21408	211.7
[M+Na]+	490.19602	209.6
[M-H]-	466.19952	211.9
[M+NH4]+	485.24062	220.3
[M+K]+	506.16996	211.5
[M+H-H2O]+	450.20406	201.8
[M+HCOO]-	512.20500	203.5
[M+CH3COO]-	526.22065	243.4
[M+Na-2H]-	488.18147	203.8
[M]+	467.20625	213.3
[M]-	467.20735	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21408

211.7

[M+Na]+

490.19602

209.6

[M-H]-

466.19952

211.9

[M+NH4]+

485.24062

220.3

[M+K]+

506.16996

211.5

[M+H-H2O]+

450.20406

201.8

[M+HCOO]-

512.20500

203.5

[M+CH3COO]-

526.22065

243.4

[M+Na-2H]-

488.18147

203.8

[M]+

467.20625

213.3

[M]-

467.20735

213.3

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

187389-52-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe