CID 44241300

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

Structural Information

Molecular Formula
C29H53NO10
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C29H53NO10/c1-11-20-29(8,37)24(34)16(4)21(31)14(2)13-28(7,36)25(17(5)22(32)18(6)26(35)39-20)40-27-23(33)19(30(9)10)12-15(3)38-27/h14-20,22-25,27,32-34,36-37H,11-13H2,1-10H3/t14-,15-,16+,17+,18-,19+,20-,22?,23-,24-,25-,27+,28-,29-/m1/s1
InChIKey
RJPUHGGFHBYABG-PDWCZXTMSA-N
Compound name
(3R,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-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

575.36694 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.374216 233.9
[M+Na]+ 598.356158 237.6
[M-H]- 574.359664 235.0
[M+NH4]+ 593.400763 235.2
[M+K]+ 614.330098 240.4
[M+H-H2O]+ 558.364200 234.5
[M+HCOO]- 620.365141 234.8
[M+CH3COO]- 634.380791 257.4
[M+Na-2H]- 596.341606 224.2
[M]+ 575.36639142 232.7
[M]- 575.36748858 232.7
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.