CID 9575590

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-4-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C39H72N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[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/C39H72N2O13/c1-15-27-39(11,47)32(43)22(5)29(40-49-16-2)20(3)18-37(9,46)34(54-36-30(42)26(41(12)13)17-21(4)50-36)23(6)31(24(7)35(45)52-27)53-28-19-38(10,48-14)33(44)25(8)51-28/h20-28,30-34,36,42-44,46-47H,15-19H2,1-14H3/b40-29+/t20-,21-,22+,23+,24-,25+,26+,27-,28?,30-,31+,32-,33+,34-,36+,37?,38-,39-/m1/s1
InChIKey
WMOYKHAYJRLLDF-IAOXECJMSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.5034 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.51068 274.4
[M+Na]+ 799.49262 278.3
[M-H]- 775.49612 270.8
[M+NH4]+ 794.53722 274.5
[M+K]+ 815.46656 260.6
[M+H-H2O]+ 759.50066 259.8
[M+HCOO]- 821.50160 275.7
[M+CH3COO]- 835.51725 301.5
[M+Na-2H]- 797.47807 304.7
[M]+ 776.50285 280.6
[M]- 776.50395 280.6
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.