PubChemLite - Trospectomycin (C17H30N2O7)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

InChI

InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1

InChIKey

KHAUBYTYGDOYRU-IRXASZMISA-N

Compound name

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-5-butyl-8,12,14-trihydroxy-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

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]+	375.21258	189.5
[M+Na]+	397.19452	193.2
[M-H]-	373.19802	191.4
[M+NH4]+	392.23912	199.3
[M+K]+	413.16846	193.8
[M+H-H2O]+	357.20256	183.2
[M+HCOO]-	419.20350	196.2
[M+CH3COO]-	433.21915	222.0
[M+Na-2H]-	395.17997	192.2
[M]+	374.20475	187.9
[M]-	374.20585	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21258

189.5

[M+Na]+

397.19452

193.2

[M-H]-

373.19802

191.4

[M+NH4]+

392.23912

199.3

[M+K]+

413.16846

193.8

[M+H-H2O]+

357.20256

183.2

[M+HCOO]-

419.20350

196.2

[M+CH3COO]-

433.21915

222.0

[M+Na-2H]-

395.17997

192.2

[M]+

374.20475

187.9

[M]-

374.20585

187.9

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

Trospectomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe