PubChemLite - N2-({[(4-bromophenyl)methyl]oxy}carbonyl)-n1-[(1s)-1-formylpentyl]-l-leucinamide (C20H29BrN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1

InChIKey

UEDKSAKLZBMNMA-ROUUACIJSA-N

Compound name

(4-bromophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-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]+	441.13835	200.8
[M+Na]+	463.12029	204.7
[M-H]-	439.12379	204.9
[M+NH4]+	458.16489	212.7
[M+K]+	479.09423	193.7
[M+H-H2O]+	423.12833	196.9
[M+HCOO]-	485.12927	217.3
[M+CH3COO]-	499.14492	230.5
[M+Na-2H]-	461.10574	198.0
[M]+	440.13052	221.4
[M]-	440.13162	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.13835

200.8

[M+Na]+

463.12029

204.7

[M-H]-

439.12379

204.9

[M+NH4]+

458.16489

212.7

[M+K]+

479.09423

193.7

[M+H-H2O]+

423.12833

196.9

[M+HCOO]-

485.12927

217.3

[M+CH3COO]-

499.14492

230.5

[M+Na-2H]-

461.10574

198.0

[M]+

440.13052

221.4

[M]-

440.13162

221.4

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

N2-({[(4-bromophenyl)methyl]oxy}carbonyl)-n1-[(1s)-1-formylpentyl]-l-leucinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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