CID 9579216

(ne)-n-[(1r,2r,3r,6s,8r,9r,10r,13e,16s,18r)-13-[(6-amino-3-pyridyl)methoxyimino]-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-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C40H62FN5O11
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[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)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C40H62FN5O11/c1-12-29-40(9,51)35-23(4)31(44-25(6)47)21(2)16-38(7,53-20-27(19-52-35)45-54-18-26-13-14-30(42)43-17-26)34(24(5)33(49)39(8,41)37(50)56-29)57-36-32(48)28(46(10)11)15-22(3)55-36/h13-14,17,21-24,28-29,32,34-36,48,51H,12,15-16,18-20H2,1-11H3,(H2,42,43)/b44-31?,45-27+/t21-,22-,23+,24+,28+,29-,32-,34-,35-,36+,38-,39+,40-/m1/s1
InChIKey
NDKKVGIMUNZIMH-WSBJYNTHSA-N
Compound name
N-[(1R,2R,3R,6S,8R,9R,10R,13E,16S,18R)-13-[(6-aminopyridin-3-yl)methoxyimino]-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-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.443 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.45028 297.9
[M+Na]+ 830.43222 300.6
[M-H]- 806.43572 292.7
[M+NH4]+ 825.47682 297.1
[M+K]+ 846.40616 279.7
[M+H-H2O]+ 790.44026 278.3
[M+HCOO]- 852.44120 297.7
[M+CH3COO]- 866.45685 300.2
[M+Na-2H]- 828.41767 322.6
[M]+ 807.44245 311.3
[M]- 807.44355 311.3
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.