PubChemLite - Bicyclomycin (C12H18N2O7)

Structural Information

Molecular Formula

SMILES

C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O

InChI

InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1

InChIKey

WOUDXEYYJPOSNE-VKZDFBPFSA-N

Compound name

(1S,6R)-6-hydroxy-5-methylidene-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione

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]+	303.11868	140.9
[M+Na]+	325.10062	141.8
[M-H]-	301.10412	140.4
[M+NH4]+	320.14522	141.5
[M+K]+	341.07456	141.9
[M+H-H2O]+	285.10866	139.7
[M+HCOO]-	347.10960	140.3
[M+CH3COO]-	361.12525	252.1
[M+Na-2H]-	323.08607	138.9
[M]+	302.11085	140.6
[M]-	302.11195	140.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.11868

140.9

[M+Na]+

325.10062

141.8

[M-H]-

301.10412

140.4

[M+NH4]+

320.14522

141.5

[M+K]+

341.07456

141.9

[M+H-H2O]+

285.10866

139.7

[M+HCOO]-

347.10960

140.3

[M+CH3COO]-

361.12525

252.1

[M+Na-2H]-

323.08607

138.9

[M]+

302.11085

140.6

[M]-

302.11195

140.6

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

Bicyclomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe