CID 6475752

23-o-acetyl-5-o-mycaminosyltylonolide

Structural Information

Molecular Formula
C33H53NO11
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)COC(=O)C
InChI
InChI=1S/C33H53NO11/c1-9-27-24(17-42-22(6)36)14-18(2)10-11-25(37)19(3)15-23(12-13-35)32(20(4)26(38)16-28(39)44-27)45-33-31(41)29(34(7)8)30(40)21(5)43-33/h10-11,13-14,19-21,23-24,26-27,29-33,38,40-41H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,23+,24-,26-,27-,29+,30+,31-,32-,33+/m1/s1
InChIKey
QLWNBJSIMRLYHO-CEZJQDEMSA-N
Compound name
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.3619 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.36918 251.3
[M+Na]+ 662.35112 252.5
[M-H]- 638.35462 255.0
[M+NH4]+ 657.39572 246.1
[M+K]+ 678.32506 255.1
[M+H-H2O]+ 622.35916 247.6
[M+HCOO]- 684.36010 255.5
[M+CH3COO]- 698.37575 270.5
[M+Na-2H]- 660.33657 237.9
[M]+ 639.36135 252.7
[M]- 639.36245 252.7
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.