CID 170456055

(4s,5r,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,12,13-tetrahydroxy-4-[(2s,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
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H](C(C(=O)O1)(C)O)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/c1-14-24-36(9,45)28(41)20(4)26(39)18(2)16-34(7,44)30(52-32-27(40)23(38(11)12)15-19(3)48-32)21(5)31(37(10,46)33(43)50-24)51-25-17-35(8,47-13)29(42)22(6)49-25/h18-25,27-32,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21-,22+,23+,24-,25+,27-,28-,29+,30-,31+,32+,34-,35-,36-,37?/m1/s1
InChIKey
WRCSQOXDIYGDPA-FXQQRKLWSA-N
Compound name
(4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,7,12,13-tetrahydroxy-4-[(2S,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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.463476 256.4
[M+Na]+ 772.445418 260.9
[M-H]- 748.448924 253.4
[M+NH4]+ 767.490023 256.8
[M+K]+ 788.419358 241.8
[M+H-H2O]+ 732.453460 242.7
[M+HCOO]- 794.454401 258.4
[M+CH3COO]- 808.470051 262.0
[M+Na-2H]- 770.430866 285.9
[M]+ 749.45565142 260.6
[M]- 749.45674858 260.6
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.