N~2~-[(benzyloxy)carbonyl]-n-[(1s,2s)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-l-leucinamide (C24H32N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2)O

InChI

InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

InChIKey

ZUWYQZGBCBSHFK-HSQYWUDLSA-N

Compound name

benzyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

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]+	429.238376	206.7
[M+Na]+	451.220318	205.4
[M-H]-	427.223824	208.9
[M+NH4]+	446.264923	213.2
[M+K]+	467.194258	203.7
[M+H-H2O]+	411.228360	197.3
[M+HCOO]-	473.229301	222.0
[M+CH3COO]-	487.244951	230.8
[M+Na-2H]-	449.205766	201.8
[M]+	428.23055142	206.2
[M]-	428.23164858	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.238376

206.7

[M+Na]+

451.220318

205.4

[M-H]-

427.223824

208.9

[M+NH4]+

446.264923

213.2

[M+K]+

467.194258

203.7

[M+H-H2O]+

411.228360

197.3

[M+HCOO]-

473.229301

222.0

[M+CH3COO]-

487.244951

230.8

[M+Na-2H]-

449.205766

201.8

[M]+

428.23055142

206.2

[M]-

428.23164858

206.2

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

N~2~-[(benzyloxy)carbonyl]-n-[(1s,2s)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-l-leucinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe