CID 3000540

Lincomycin

Structural Information

Molecular Formula
C18H34N2O6S
SMILES
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
InChI
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
InChIKey
OJMMVQQUTAEWLP-KIDUDLJLSA-N
Compound name
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2329
References

48902
Patents

406.21375 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.22103 197.6
[M+Na]+ 429.20297 200.0
[M+NH4]+ 424.24757 200.0
[M+K]+ 445.17691 200.0
[M-H]- 405.20647 196.5
[M+Na-2H]- 427.18842 192.9
[M]+ 406.21320 197.2
[M]- 406.21430 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe