PubChemLite - L-valine, n-[(phenylmethoxy)carbonyl]-a-glutamyl- (C18H24N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C18H24N2O7/c1-11(2)15(17(24)25)20-16(23)13(8-9-14(21)22)19-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,19,26)(H,20,23)(H,21,22)(H,24,25)/t13?,15-/m0/s1

InChIKey

JAMNMAWEXOZINZ-WUJWULDRSA-N

Compound name

5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic 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]+	381.16564	189.1
[M+Na]+	403.14758	188.7
[M-H]-	379.15108	188.5
[M+NH4]+	398.19218	197.5
[M+K]+	419.12152	189.2
[M+H-H2O]+	363.15562	181.0
[M+HCOO]-	425.15656	205.0
[M+CH3COO]-	439.17221	219.8
[M+Na-2H]-	401.13303	184.3
[M]+	380.15781	189.5
[M]-	380.15891	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.16564

189.1

[M+Na]+

403.14758

188.7

[M-H]-

379.15108

188.5

[M+NH4]+

398.19218

197.5

[M+K]+

419.12152

189.2

[M+H-H2O]+

363.15562

181.0

[M+HCOO]-

425.15656

205.0

[M+CH3COO]-

439.17221

219.8

[M+Na-2H]-

401.13303

184.3

[M]+

380.15781

189.5

[M]-

380.15891

189.5

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

L-valine, n-[(phenylmethoxy)carbonyl]-a-glutamyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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