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
2
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 221.9
[M+Na]+ 623.20122 224.4
[M-H]- 599.20472 218.4
[M+NH4]+ 618.24582 223.2
[M+K]+ 639.17516 222.6
[M+H-H2O]+ 583.20926 228.0
[M+HCOO]- 645.21020 225.2
[M+CH3COO]- 659.22585 255.1
[M+Na-2H]- 621.18667 244.7
[M]+ 600.21145 233.7
[M]- 600.21255 233.7
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.