PubChemLite - Bacilysin (C12H18N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)O)N

InChI

InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1

InChIKey

XFOUAXMJRHNTOP-PFQXTLEHSA-N

Compound name

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic 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]+	271.12886	157.2
[M+Na]+	293.11080	162.8
[M-H]-	269.11430	160.8
[M+NH4]+	288.15540	166.9
[M+K]+	309.08474	161.0
[M+H-H2O]+	253.11884	151.3
[M+HCOO]-	315.11978	172.9
[M+CH3COO]-	329.13543	204.9
[M+Na-2H]-	291.09625	157.7
[M]+	270.12103	158.1
[M]-	270.12213	158.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

271.12886

157.2

[M+Na]+

293.11080

162.8

[M-H]-

269.11430

160.8

[M+NH4]+

288.15540

166.9

[M+K]+

309.08474

161.0

[M+H-H2O]+

253.11884

151.3

[M+HCOO]-

315.11978

172.9

[M+CH3COO]-

329.13543

204.9

[M+Na-2H]-

291.09625

157.7

[M]+

270.12103

158.1

[M]-

270.12213

158.1

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

Bacilysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe