CID 9579211

(1r,2r,3r,6s,8r,9r,10r,13e,16r,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[(6-pyrazol-1-yl-3-pyridyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

Structural Information

Molecular Formula
C41H60FN5O11
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CN=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H60FN5O11/c1-11-30-41(8,52)36-25(4)32(48)23(2)18-39(6,54-22-28(21-53-36)45-55-20-27-13-14-31(43-19-27)47-16-12-15-44-47)35(26(5)34(50)40(7,42)38(51)57-30)58-37-33(49)29(46(9)10)17-24(3)56-37/h12-16,19,23-26,29-30,33,35-37,49,52H,11,17-18,20-22H2,1-10H3/b45-28+/t23-,24-,25+,26+,29+,30-,33-,35-,36-,37+,39-,40+,41-/m1/s1
InChIKey
LDQSKZKISCTGOR-XKTJXQTFSA-N
Compound name
(1R,2R,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[(6-pyrazol-1-ylpyridin-3-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.4273 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.43458 284.9
[M+Na]+ 840.41652 289.3
[M-H]- 816.42002 278.5
[M+NH4]+ 835.46112 283.9
[M+K]+ 856.39046 267.5
[M+H-H2O]+ 800.42456 264.4
[M+HCOO]- 862.42550 284.7
[M+CH3COO]- 876.44115 287.5
[M+Na-2H]- 838.40197 298.1
[M]+ 817.42675 294.4
[M]- 817.42785 294.4
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.