PubChemLite - D-valine, n2-[(phenylmethoxy)carbonyl]-l-asparaginyl-, methyl ester (C18H25N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25N3O6/c1-11(2)15(17(24)26-3)21-16(23)13(9-14(19)22)20-18(25)27-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H2,19,22)(H,20,25)(H,21,23)/t13-,15+/m0/s1

InChIKey

WYFYWXISZFZTIN-DZGCQCFKSA-N

Compound name

methyl (2R)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoate

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]+	380.18163	191.3
[M+Na]+	402.16357	191.1
[M-H]-	378.16707	193.0
[M+NH4]+	397.20817	200.7
[M+K]+	418.13751	192.3
[M+H-H2O]+	362.17161	182.5
[M+HCOO]-	424.17255	210.3
[M+CH3COO]-	438.18820	226.2
[M+Na-2H]-	400.14902	186.6
[M]+	379.17380	192.1
[M]-	379.17490	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.18163

191.3

[M+Na]+

402.16357

191.1

[M-H]-

378.16707

193.0

[M+NH4]+

397.20817

200.7

[M+K]+

418.13751

192.3

[M+H-H2O]+

362.17161

182.5

[M+HCOO]-

424.17255

210.3

[M+CH3COO]-

438.18820

226.2

[M+Na-2H]-

400.14902

186.6

[M]+

379.17380

192.1

[M]-

379.17490

192.1

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

D-valine, n2-[(phenylmethoxy)carbonyl]-l-asparaginyl-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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