PubChemLite - (2r,3r,4s,5r,6e)-3,4,5-trihydroxy-n-[(3s,6r)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide (C18H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O

InChI

InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1

InChIKey

FVBBTOIQETYGOA-SDNORSGYSA-N

Compound name

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

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]+	389.22823	185.3
[M+Na]+	411.21017	182.7
[M-H]-	387.21367	180.9
[M+NH4]+	406.25477	190.7
[M+K]+	427.18411	188.1
[M+H-H2O]+	371.21821	178.7
[M+HCOO]-	433.21915	190.7
[M+CH3COO]-	447.23480	213.8
[M+Na-2H]-	409.19562	179.3
[M]+	388.22040	177.0
[M]-	388.22150	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.22823

185.3

[M+Na]+

411.21017

182.7

[M-H]-

387.21367

180.9

[M+NH4]+

406.25477

190.7

[M+K]+

427.18411

188.1

[M+H-H2O]+

371.21821

178.7

[M+HCOO]-

433.21915

190.7

[M+CH3COO]-

447.23480

213.8

[M+Na-2H]-

409.19562

179.3

[M]+

388.22040

177.0

[M]-

388.22150

177.0

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

(2r,3r,4s,5r,6e)-3,4,5-trihydroxy-n-[(3s,6r)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe