CID 57369895

Trospectomycin dihydrochloride

Structural Information

Molecular Formula
C17H30N2O7
SMILES
CCCCC1CC(=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+/m0/s1
InChIKey
KHAUBYTYGDOYRU-MMKGXJEASA-N
Compound name
(1S,3R,8S,10S,11R,12S,13S,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

compound 2d structure
2
Annotation Hits

62
References

6237
Patents

374.2053 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21258 189.2
[M+Na]+ 397.19452 194.9
[M+NH4]+ 392.23912 194.7
[M+K]+ 413.16846 191.1
[M-H]- 373.19802 192.6
[M+Na-2H]- 395.17997 185.4
[M]+ 374.20475 190.5
[M]- 374.20585 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.