CID 456288

14-oh clarithromycin

Structural Information

Molecular Formula
C38H69NO14
SMILES
CC[C@@]1([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O)O
InChI
InChI=1S/C38H69NO14/c1-15-38(46)37(10,45)30(42)21(4)27(40)19(2)17-36(9,48-14)32(52-34-28(41)25(39(11)12)16-20(3)49-34)22(5)29(23(6)33(44)53-38)51-26-18-35(8,47-13)31(43)24(7)50-26/h19-26,28-32,34,41-43,45-46H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26+,28-,29+,30-,31+,32-,34+,35-,36-,37+,38-/m1/s1
InChIKey
AMGNANCLNVMRBV-YNLLQATOSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13,14-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

763.4718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.47908 259.3
[M+Na]+ 786.46102 263.9
[M-H]- 762.46452 256.4
[M+NH4]+ 781.50562 259.6
[M+K]+ 802.43496 244.0
[M+H-H2O]+ 746.46906 245.5
[M+HCOO]- 808.47000 261.2
[M+CH3COO]- 822.48565 293.9
[M+Na-2H]- 784.44647 288.8
[M]+ 763.47125 263.7
[M]- 763.47235 263.7
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

No patent data available for this compound.