CID 170455373

(2r,3s,4r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1,6-dioxacyclopentadecane-7,15-dione

Structural Information

Molecular Formula
C37H67NO14
SMILES
CC[C@@H]1[C@@]([C@@H](C(OC(=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]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)23(7)49-32(42)18(2)16-35(8,44)31(52-34-27(39)24(38(11)12)15-19(3)47-34)20(4)28(21(5)33(43)50-25)51-26-17-36(9,46-13)29(40)22(6)48-26/h18-31,34,39-41,44-45H,14-17H2,1-13H3/t18-,19-,20+,21-,22+,23?,24+,25-,26+,27-,28+,29+,30-,31-,34+,35-,36-,37-/m1/s1
InChIKey
OPDFSEFTUAGNQM-FUYRRWGVSA-N
Compound name
(2R,3S,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1,6-dioxacyclopentadecane-7,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.4562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.463476 265.2
[M+Na]+ 772.445418 268.3
[M-H]- 748.448924 261.4
[M+NH4]+ 767.490023 265.2
[M+K]+ 788.419358 251.5
[M+H-H2O]+ 732.453460 252.8
[M+HCOO]- 794.454401 266.6
[M+CH3COO]- 808.470051 270.0
[M+Na-2H]- 770.430866 294.4
[M]+ 749.45565142 269.6
[M]- 749.45674858 269.6
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.