Mls003389340 (C24H30N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)OC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C24H30N2O6/c1-4-16(2)21(23(29)31-3)26-22(28)20(14-17-10-12-19(27)13-11-17)25-24(30)32-15-18-8-6-5-7-9-18/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,30)(H,26,28)

InChIKey

YAMQCWSSFXUFGP-UHFFFAOYSA-N

Compound name

methyl 2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate

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]+	443.217676	208.3
[M+Na]+	465.199618	207.6
[M-H]-	441.203124	211.9
[M+NH4]+	460.244223	214.8
[M+K]+	481.173558	206.8
[M+H-H2O]+	425.207660	198.5
[M+HCOO]-	487.208601	225.5
[M+CH3COO]-	501.224251	233.7
[M+Na-2H]-	463.185066	204.1
[M]+	442.20985142	210.2
[M]-	442.21094858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.217676

208.3

[M+Na]+

465.199618

207.6

[M-H]-

441.203124

211.9

[M+NH4]+

460.244223

214.8

[M+K]+

481.173558

206.8

[M+H-H2O]+

425.207660

198.5

[M+HCOO]-

487.208601

225.5

[M+CH3COO]-

501.224251

233.7

[M+Na-2H]-

463.185066

204.1

[M]+

442.20985142

210.2

[M]-

442.21094858

210.2

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

Mls003389340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe