CID 6478749

[(2r,3r,4e,6e,9r,12r,13s,14r)-12-[(2r,3r,4s,5s,6r)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl n-(4-fluorophenyl)carbamate

Structural Information

Molecular Formula
C37H53FN2O11
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([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)C=O)C)\C)COC(=O)NC3=CC=C(C=C3)F
InChI
InChI=1S/C37H53FN2O11/c1-8-30-25(19-48-37(47)39-27-12-10-26(38)11-13-27)15-20(2)9-14-28(42)21(3)16-24(18-41)35(22(4)29(43)17-31(44)50-30)51-36-34(46)32(40(6)7)33(45)23(5)49-36/h9-15,18,21-25,29-30,32-36,43,45-46H,8,16-17,19H2,1-7H3,(H,39,47)/b14-9+,20-15+/t21-,22+,23-,24?,25-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKey
IIXXHFDZJFMIEZ-DOTHJSIPSA-N
Compound name
[(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-(4-fluorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.36334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.37062 291.9
[M+Na]+ 743.35256 296.9
[M-H]- 719.35606 289.6
[M+NH4]+ 738.39716 292.7
[M+K]+ 759.32650 280.2
[M+H-H2O]+ 703.36060 270.6
[M+HCOO]- 765.36154 293.4
[M+CH3COO]- 779.37719 287.5
[M+Na-2H]- 741.33801 316.3
[M]+ 720.36279 306.3
[M]- 720.36389 306.3
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.