PubChemLite - Schembl18077927 (C15H24N6O6)

Structural Information

Molecular Formula

SMILES

CC([C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C1=NC(=NO1)N2CCCCC2)O

InChI

InChI=1S/C15H24N6O6/c1-8(22)11(13(24)25)18-15(26)17-9(7-10(16)23)12-19-14(20-27-12)21-5-3-2-4-6-21/h8-9,11,22H,2-7H2,1H3,(H2,16,23)(H,24,25)(H2,17,18,26)/t8?,9-,11-/m0/s1

InChIKey

YPPJFPAGRYMZTM-PCFYAGROSA-N

Compound name

(2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-hydroxybutanoic 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]+	385.18300	186.2
[M+Na]+	407.16494	184.9
[M-H]-	383.16844	185.9
[M+NH4]+	402.20954	190.2
[M+K]+	423.13888	186.2
[M+H-H2O]+	367.17298	176.4
[M+HCOO]-	429.17392	197.3
[M+CH3COO]-	443.18957	221.7
[M+Na-2H]-	405.15039	182.5
[M]+	384.17517	180.6
[M]-	384.17627	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.18300

186.2

[M+Na]+

407.16494

184.9

[M-H]-

383.16844

185.9

[M+NH4]+

402.20954

190.2

[M+K]+

423.13888

186.2

[M+H-H2O]+

367.17298

176.4

[M+HCOO]-

429.17392

197.3

[M+CH3COO]-

443.18957

221.7

[M+Na-2H]-

405.15039

182.5

[M]+

384.17517

180.6

[M]-

384.17627

180.6

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

Schembl18077927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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