CID 154699873

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

Structural Information

Molecular Formula
C37H71NO11
SMILES
CC[C@@H]1[C@@]([C@H]([C@H](C[C@@H](C[C@@]([C@@H]([C@@H]([C@@H]([C@H](CO1)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/C37H71NO11/c1-14-27-37(10,43)31(40)21(3)15-20(2)17-35(8,42)33(49-34-29(39)26(38(11)12)16-23(5)46-34)24(6)30(22(4)19-45-27)48-28-18-36(9,44-13)32(41)25(7)47-28/h20-34,39-43H,14-19H2,1-13H3/t20-,21-,22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36+,37+/m0/s1
InChIKey
PGRWHWPTHNFQEN-KUQZKWSWSA-N
Compound name
(2R,3S,4S,5S,7S,9R,10R,11R,12R,13S)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.5027 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.50998 265.9
[M+Na]+ 728.49192 270.4
[M-H]- 704.49542 261.7
[M+NH4]+ 723.53652 266.0
[M+K]+ 744.46586 252.9
[M+H-H2O]+ 688.49996 250.4
[M+HCOO]- 750.50090 267.4
[M+CH3COO]- 764.51655 282.4
[M+Na-2H]- 726.47737 294.0
[M]+ 705.50215 271.3
[M]- 705.50325 271.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.