PubChemLite - Schembl18078163 (C16H28N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H28N6O7/c1-3-6-18-11(25)5-4-10(14-21-13(22-29-14)9(17)7-23)19-16(28)20-12(8(2)24)15(26)27/h8-10,12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8?,9-,10-,12-/m0/s1

InChIKey

YZLYUYDWVJSYRO-BCBKFXIMSA-N

Compound name

(2S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]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]+	417.20921	198.0
[M+Na]+	439.19115	196.3
[M-H]-	415.19465	195.0
[M+NH4]+	434.23575	201.6
[M+K]+	455.16509	198.4
[M+H-H2O]+	399.19919	188.2
[M+HCOO]-	461.20013	211.7
[M+CH3COO]-	475.21578	230.8
[M+Na-2H]-	437.17660	192.8
[M]+	416.20138	196.5
[M]-	416.20248	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.20921

198.0

[M+Na]+

439.19115

196.3

[M-H]-

415.19465

195.0

[M+NH4]+

434.23575

201.6

[M+K]+

455.16509

198.4

[M+H-H2O]+

399.19919

188.2

[M+HCOO]-

461.20013

211.7

[M+CH3COO]-

475.21578

230.8

[M+Na-2H]-

437.17660

192.8

[M]+

416.20138

196.5

[M]-

416.20248

196.5

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

Schembl18078163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe