PubChemLite - Sch 39370 (C22H26N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC(C(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(C(=O)O)O

InChI

InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17?,18-,19?/m0/s1

InChIKey

QAQRHURCJWHRJU-XBMUEBEBSA-N

Compound name

2-[[(2S)-1-[(2-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutanoic 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]+	415.18636	197.9
[M+Na]+	437.16830	196.0
[M-H]-	413.17180	198.6
[M+NH4]+	432.21290	203.5
[M+K]+	453.14224	194.0
[M+H-H2O]+	397.17634	188.6
[M+HCOO]-	459.17728	212.7
[M+CH3COO]-	473.19293	224.4
[M+Na-2H]-	435.15375	194.5
[M]+	414.17853	195.2
[M]-	414.17963	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.18636

197.9

[M+Na]+

437.16830

196.0

[M-H]-

413.17180

198.6

[M+NH4]+

432.21290

203.5

[M+K]+

453.14224

194.0

[M+H-H2O]+

397.17634

188.6

[M+HCOO]-

459.17728

212.7

[M+CH3COO]-

473.19293

224.4

[M+Na-2H]-

435.15375

194.5

[M]+

414.17853

195.2

[M]-

414.17963

195.2

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

Sch 39370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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