CID 6478752

[(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-(3,4-difluorophenyl)carbamate

Structural Information

Molecular Formula
C37H52F2N2O11
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)F)F
InChI
InChI=1S/C37H52F2N2O11/c1-8-30-24(18-49-37(48)40-25-10-11-26(38)27(39)15-25)13-19(2)9-12-28(43)20(3)14-23(17-42)35(21(4)29(44)16-31(45)51-30)52-36-34(47)32(41(6)7)33(46)22(5)50-36/h9-13,15,17,20-24,29-30,32-36,44,46-47H,8,14,16,18H2,1-7H3,(H,40,48)/b12-9+,19-13+/t20-,21+,22-,23?,24-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKey
HWTHVNRVNKVXQW-SVHBHPODSA-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-(3,4-difluorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.35394 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.36122 295.2
[M+Na]+ 761.34316 300.4
[M-H]- 737.34666 293.1
[M+NH4]+ 756.38776 296.1
[M+K]+ 777.31710 283.3
[M+H-H2O]+ 721.35120 274.2
[M+HCOO]- 783.35214 296.7
[M+CH3COO]- 797.36779 291.4
[M+Na-2H]- 759.32861 320.0
[M]+ 738.35339 309.9
[M]- 738.35449 309.9
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.