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
2
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]+ 706.509976 265.9
[M+Na]+ 728.491918 270.4
[M-H]- 704.495424 261.7
[M+NH4]+ 723.536523 266.0
[M+K]+ 744.465858 252.9
[M+H-H2O]+ 688.499960 250.4
[M+HCOO]- 750.500901 267.4
[M+CH3COO]- 764.516551 282.4
[M+Na-2H]- 726.477366 294.0
[M]+ 705.50215142 271.3
[M]- 705.50324858 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.