CID 170456252

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,4s,6r)-4-(dimethylamino)-6-methyl-3-oxooxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Structural Information

Molecular Formula
C37H65NO13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3C(=O)[C@H](C[C@H](O3)C)N(C)C)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H65NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,29-32,34,41-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
YQCGLFWRBZRNNK-CQDHJNCMSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-6-methyl-3-oxooxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.4456 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.452876 262.5
[M+Na]+ 754.434818 266.7
[M-H]- 730.438324 259.2
[M+NH4]+ 749.479423 262.7
[M+K]+ 770.408758 247.8
[M+H-H2O]+ 714.442860 248.2
[M+HCOO]- 776.443801 264.2
[M+CH3COO]- 790.459451 290.9
[M+Na-2H]- 752.420266 291.0
[M]+ 731.44505142 267.4
[M]- 731.44614858 267.4
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.