CID 9579218

(ne)-n-[(1r,2r,3r,6s,8r,9r,10r,13e,16s,18r)-13-[3-(6-amino-2-pyridyl)prop-2-ynoxyimino]-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
C42H62FN5O11
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/OCC#CC4=NC(=CC=C4)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H62FN5O11/c1-12-31-42(9,53)37-25(4)33(45-27(6)49)23(2)20-40(7,55-22-29(21-54-37)47-56-18-14-16-28-15-13-17-32(44)46-28)36(26(5)35(51)41(8,43)39(52)58-31)59-38-34(50)30(48(10)11)19-24(3)57-38/h13,15,17,23-26,30-31,34,36-38,50,53H,12,18-22H2,1-11H3,(H2,44,46)/b45-33?,47-29+/t23-,24-,25+,26+,30+,31-,34-,36-,37-,38+,40-,41+,42-/m1/s1
InChIKey
DRWBUPXFXJAUQU-BFIYBFJESA-N
Compound name
N-[(1R,2R,3R,6S,8R,9R,10R,13E,16S,18R)-13-[3-(6-aminopyridin-2-yl)prop-2-ynoxyimino]-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

831.443 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.45028 311.4
[M+Na]+ 854.43222 312.8
[M-H]- 830.43572 301.1
[M+NH4]+ 849.47682 308.8
[M+K]+ 870.40616 293.0
[M+H-H2O]+ 814.44026 291.8
[M+HCOO]- 876.44120 309.1
[M+CH3COO]- 890.45685 311.1
[M+Na-2H]- 852.41767 331.0
[M]+ 831.44245 321.3
[M]- 831.44355 321.3
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.