CID 6478755

[(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-methoxyphenyl)carbamate

Structural Information

Molecular Formula
C38H56N2O12
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)OC
InChI
InChI=1S/C38H56N2O12/c1-9-31-26(20-49-38(47)39-27-11-13-28(48-8)14-12-27)16-21(2)10-15-29(42)22(3)17-25(19-41)36(23(4)30(43)18-32(44)51-31)52-37-35(46)33(40(6)7)34(45)24(5)50-37/h10-16,19,22-26,30-31,33-37,43,45-46H,9,17-18,20H2,1-8H3,(H,39,47)/b15-10+,21-16+/t22-,23+,24-,25?,26-,30-,31-,33+,34-,35-,36-,37+/m1/s1
InChIKey
MKLKKRNFRDGHAU-MHQCUCRMSA-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-methoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3833 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.39058 292.2
[M+Na]+ 755.37252 296.8
[M-H]- 731.37602 289.8
[M+NH4]+ 750.41712 292.8
[M+K]+ 771.34646 280.2
[M+H-H2O]+ 715.38056 271.0
[M+HCOO]- 777.38150 293.5
[M+CH3COO]- 791.39715 290.2
[M+Na-2H]- 753.35797 316.6
[M]+ 732.38275 305.8
[M]- 732.38385 305.8
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.