CID 24755489

Erythromycin d

Structural Information

Molecular Formula
C36H65NO12
SMILES
CC[C@@H]1[C@@H]([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)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C
InChI
InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1
InChIKey
CLQUUOKNEOQBSW-KEGKUKQHSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

501
Patents

703.4507 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.45798 267.1
[M+Na]+ 726.43992 271.1
[M-H]- 702.44342 262.9
[M+NH4]+ 721.48452 267.2
[M+K]+ 742.41386 254.5
[M+H-H2O]+ 686.44796 252.4
[M+HCOO]- 748.44890 268.5
[M+CH3COO]- 762.46455 285.5
[M+Na-2H]- 724.42537 295.1
[M]+ 703.45015 272.4
[M]- 703.45125 272.4
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.