CID 6446610

4''-o-deacyl-4''-o-phenylacetyldeltamycin

Structural Information

Molecular Formula
C45H65NO16
SMILES
CC1CC(C(C(C(CC(=O)OC(CC2C(O2)/C=C/C1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC5=CC=CC=C5)(C)O)N(C)C)O)CC=O
InChI
InChI=1S/C45H65NO16/c1-24-19-30(17-18-47)41(42(54-9)34(58-28(5)48)22-36(51)55-25(2)20-33-32(59-33)16-15-31(24)49)62-44-39(52)38(46(7)8)40(26(3)57-44)61-37-23-45(6,53)43(27(4)56-37)60-35(50)21-29-13-11-10-12-14-29/h10-16,18,24-27,30,32-34,37-44,52-53H,17,19-23H2,1-9H3/b16-15+
InChIKey
RUYQGZLLKRBRMQ-FOCLMDBBSA-N
Compound name
[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.43036 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.43764 292.6
[M+Na]+ 898.41958 296.9
[M-H]- 874.42308 291.4
[M+NH4]+ 893.46418 293.4
[M+K]+ 914.39352 280.0
[M+H-H2O]+ 858.42762 274.5
[M+HCOO]- 920.42856 294.2
[M+CH3COO]- 934.44421 296.8
[M+Na-2H]- 896.40503 318.6
[M]+ 875.42981 304.1
[M]- 875.43091 304.1
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.