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 281.3
[M+Na]+ 872.46142 284.9
[M-H]- 848.46492 277.1
[M+NH4]+ 867.50602 281.5
[M+K]+ 888.43536 272.2
[M+H-H2O]+ 832.46946 269.9
[M+HCOO]- 894.47040 282.5
[M+CH3COO]- 908.48605 285.4
[M+Na-2H]- 870.44687 311.1
[M]+ 849.47165 285.6
[M]- 849.47275 285.6
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.