CID 6478750

[(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-chlorophenyl)carbamate

Structural Information

Molecular Formula
C37H53ClN2O11
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)Cl
InChI
InChI=1S/C37H53ClN2O11/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
PEKVOLDXJKRJPI-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-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3338 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.34108 277.5
[M+Na]+ 759.32302 282.8
[M-H]- 735.32652 275.4
[M+NH4]+ 754.36762 278.5
[M+K]+ 775.29696 266.3
[M+H-H2O]+ 719.33106 256.8
[M+HCOO]- 781.33200 279.5
[M+CH3COO]- 795.34765 287.9
[M+Na-2H]- 757.30847 303.4
[M]+ 736.33325 292.1
[M]- 736.33435 292.1
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.