PubChemLite - Schembl18078717 (C19H26N6O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=NN=C(O2)[C@H](CC(=O)N)NC(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C19H26N6O6/c1-30-14-8-3-2-6-11(14)16-24-25-17(31-16)13(10-15(21)26)23-19(29)22-12(18(27)28)7-4-5-9-20/h2-3,6,8,12-13H,4-5,7,9-10,20H2,1H3,(H2,21,26)(H,27,28)(H2,22,23,29)/t12-,13-/m0/s1

InChIKey

SAUWXUYDAXFMAR-STQMWFEESA-N

Compound name

(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic 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]+	435.19866	201.6
[M+Na]+	457.18060	202.0
[M-H]-	433.18410	204.1
[M+NH4]+	452.22520	205.5
[M+K]+	473.15454	202.2
[M+H-H2O]+	417.18864	190.8
[M+HCOO]-	479.18958	219.7
[M+CH3COO]-	493.20523	236.7
[M+Na-2H]-	455.16605	198.9
[M]+	434.19083	202.0
[M]-	434.19193	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.19866

201.6

[M+Na]+

457.18060

202.0

[M-H]-

433.18410

204.1

[M+NH4]+

452.22520

205.5

[M+K]+

473.15454

202.2

[M+H-H2O]+

417.18864

190.8

[M+HCOO]-

479.18958

219.7

[M+CH3COO]-

493.20523

236.7

[M+Na-2H]-

455.16605

198.9

[M]+

434.19083

202.0

[M]-

434.19193

202.0

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

Schembl18078717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe