CID 6478754

[(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-nitrophenyl)carbamate

Structural Information

Molecular Formula
C37H53N3O13
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)[N+](=O)[O-]
InChI
InChI=1S/C37H53N3O13/c1-8-30-25(19-50-37(47)38-26-10-12-27(13-11-26)40(48)49)15-20(2)9-14-28(42)21(3)16-24(18-41)35(22(4)29(43)17-31(44)52-30)53-36-34(46)32(39(6)7)33(45)23(5)51-36/h9-15,18,21-25,29-30,32-36,43,45-46H,8,16-17,19H2,1-7H3,(H,38,47)/b14-9+,20-15+/t21-,22+,23-,24?,25-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKey
JRBQLAFIWNIWGP-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-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.35785 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.36513 287.3
[M+Na]+ 770.34707 291.6
[M-H]- 746.35057 287.6
[M+NH4]+ 765.39167 289.7
[M+K]+ 786.32101 277.1
[M+H-H2O]+ 730.35511 268.0
[M+HCOO]- 792.35605 290.4
[M+CH3COO]- 806.37170 284.7
[M+Na-2H]- 768.33252 321.5
[M]+ 747.35730 315.4
[M]- 747.35840 315.4
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.