CID 16052039

Clindamycin palmitate

Structural Information

Molecular Formula
C34H63ClN2O6S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H]([C@H](C)Cl)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O
InChI
InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1
InChIKey
OYSKUZDIHNKWLV-PRUAPSLNSA-N
Compound name
[(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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

2971
Patents

662.40955 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.41683 266.4
[M+Na]+ 685.39877 261.7
[M-H]- 661.40227 265.8
[M+NH4]+ 680.44337 265.8
[M+K]+ 701.37271 256.8
[M+H-H2O]+ 645.40681 259.2
[M+HCOO]- 707.40775 261.8
[M+CH3COO]- 721.42340 272.2
[M+Na-2H]- 683.38422 249.8
[M]+ 662.40900 274.4
[M]- 662.41010 274.4
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