CID 6478757

[(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-phenethylcarbamate

Structural Information

Molecular Formula
C39H58N2O11
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)NCCC3=CC=CC=C3
InChI
InChI=1S/C39H58N2O11/c1-8-32-29(22-49-39(48)40-17-16-27-12-10-9-11-13-27)18-23(2)14-15-30(43)24(3)19-28(21-42)37(25(4)31(44)20-33(45)51-32)52-38-36(47)34(41(6)7)35(46)26(5)50-38/h9-15,18,21,24-26,28-29,31-32,34-38,44,46-47H,8,16-17,19-20,22H2,1-7H3,(H,40,48)/b15-14+,23-18+/t24-,25+,26-,28?,29-,31-,32-,34+,35-,36-,37-,38+/m1/s1
InChIKey
NUVOGPXDYKRNTE-ZPNBWYMTSA-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-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.40405 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.41133 293.9
[M+Na]+ 753.39327 298.6
[M-H]- 729.39677 291.3
[M+NH4]+ 748.43787 294.5
[M+K]+ 769.36721 282.2
[M+H-H2O]+ 713.40131 272.0
[M+HCOO]- 775.40225 295.1
[M+CH3COO]- 789.41790 288.9
[M+Na-2H]- 751.37872 318.0
[M]+ 730.40350 308.0
[M]- 730.40460 308.0
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.