CID 170455864

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

Structural Information

Molecular Formula
C37H67NO14
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)O)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/c1-14-24-36(9,46)28(41)19(4)25(39)17(2)16-35(8,45)31(52-33-26(40)23(38(11)12)15-18(3)48-33)20(5)27(21(6)32(44)50-24)51-34-30(43)37(10,47-13)29(42)22(7)49-34/h17-24,26-31,33-34,40-43,45-46H,14-16H2,1-13H3/t17-,18-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29+,30?,31-,33+,34+,35-,36-,37+/m1/s1
InChIKey
UPTNWMCPLSFJHB-LMWSYJPTSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.463476 262.6
[M+Na]+ 772.445418 266.9
[M-H]- 748.448924 259.2
[M+NH4]+ 767.490023 262.9
[M+K]+ 788.419358 248.9
[M+H-H2O]+ 732.453460 249.0
[M+HCOO]- 794.454401 264.3
[M+CH3COO]- 808.470051 267.8
[M+Na-2H]- 770.430866 291.9
[M]+ 749.45565142 267.1
[M]- 749.45674858 267.1
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.