CID 170454419

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-14-(1-hydroxyethyl)-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
C37H67NO14
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)O)(C)O)C(C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C
InChI
InChI=1S/C37H67NO14/c1-17-15-35(8,45)31(52-34-27(41)24(38(11)12)14-18(2)48-34)20(4)28(50-25-16-36(9,47-13)30(43)23(7)49-25)21(5)33(44)51-32(22(6)39)37(10,46)29(42)19(3)26(17)40/h17-25,27-32,34,39,41-43,45-46H,14-16H2,1-13H3/t17-,18-,19+,20+,21-,22?,23+,24+,25+,27-,28+,29-,30+,31-,32-,34+,35-,36-,37+/m1/s1
InChIKey
DHPZITDZMNHBFJ-SPVZHUIHSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-14-(1-hydroxyethyl)-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

749.4562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.463476 264.9
[M+Na]+ 772.445418 268.7
[M-H]- 748.448924 262.0
[M+NH4]+ 767.490023 265.1
[M+K]+ 788.419358 250.8
[M+H-H2O]+ 732.453460 250.4
[M+HCOO]- 794.454401 266.5
[M+CH3COO]- 808.470051 270.0
[M+Na-2H]- 770.430866 294.3
[M]+ 749.45565142 270.8
[M]- 749.45674858 270.8
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.