CID 90658147

Glucosyl-oleandomycin

Structural Information

Molecular Formula
C41H71NO17
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)N(C)C
InChI
InChI=1S/C41H71NO17/c1-17-14-41(16-52-41)37(49)20(4)29(44)19(3)23(7)55-38(50)22(6)35(57-28-13-26(51-11)30(45)24(8)54-28)21(5)34(17)58-40-36(25(42(9)10)12-18(2)53-40)59-39-33(48)32(47)31(46)27(15-43)56-39/h17-36,39-40,43-48H,12-16H2,1-11H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36+,39?,40-,41+/m0/s1
InChIKey
DGXXZLIJQKOLQC-GZFACOMDSA-N
Compound name
(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.4722 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.47948 290.4
[M+Na]+ 872.46142 288.1
[M+NH4]+ 867.50602 288.9
[M+K]+ 888.43536 294.4
[M-H]- 848.46492 282.9
[M+Na-2H]- 870.44687 308.7
[M]+ 849.47165 287.7
[M]- 849.47275 287.7
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.