CID 6478751

[(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-bromophenyl)carbamate

Structural Information

Molecular Formula
C37H53BrN2O11
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)Br
InChI
InChI=1S/C37H53BrN2O11/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
QYGWNJFFMRLNOA-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-bromophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.28326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.29054 295.7
[M+Na]+ 803.27248 300.1
[M-H]- 779.27598 293.4
[M+NH4]+ 798.31708 296.2
[M+K]+ 819.24642 284.5
[M+H-H2O]+ 763.28052 275.5
[M+HCOO]- 825.28146 296.8
[M+CH3COO]- 839.29711 287.4
[M+Na-2H]- 801.25793 318.3
[M]+ 780.28271 308.2
[M]- 780.28381 308.2
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.