CID 169502194

Clindamycin-glucuronide

Structural Information

Molecular Formula
C24H41ClN2O11S
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)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)[C@H](C)Cl
InChI
InChI=1S/C24H41ClN2O11S/c1-5-6-10-7-11(27(3)8-10)21(33)26-12(9(2)25)18-15(30)16(31)20(24(38-18)39-4)37-23-17(32)13(28)14(29)19(36-23)22(34)35/h9-20,23-24,28-32H,5-8H2,1-4H3,(H,26,33)(H,34,35)/t9-,10+,11-,12+,13?,14?,15+,16-,17?,18+,19?,20+,23?,24+/m0/s1
InChIKey
WFCPBLRWDLDCEC-LUNDQSSCSA-N
Compound name
6-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.212 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.21928 233.7
[M+Na]+ 623.20122 233.6
[M+NH4]+ 618.24582 232.2
[M+K]+ 639.17516 221.3
[M-H]- 599.20472 232.4
[M+Na-2H]- 621.18667 235.1
[M]+ 600.21145 232.8
[M]- 600.21255 232.8
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.