CID 9579204

3-[({2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](5s,9s,19s,1r,2r,3r,8r,17r)-8-ethyl-5-fluoro-9-hydroxy-1,3,5,9,17,19-hexamethyl-4,6-dioxo-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadec-13-ylidene}azamethoxy)methyl]benzamide

Structural Information

Molecular Formula
C42H63FN4O12
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=CC(=CC=C4)C(=O)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H63FN4O12/c1-12-31-42(9,53)36-24(4)32(45-26(6)48)22(2)18-40(7,55-21-29(20-54-36)46-56-19-27-14-13-15-28(17-27)37(44)51)35(25(5)34(50)41(8,43)39(52)58-31)59-38-33(49)30(47(10)11)16-23(3)57-38/h13-15,17,22-25,30-31,33,35-36,38,49,53H,12,16,18-21H2,1-11H3,(H2,44,51)/b45-32?,46-29+/t22-,23-,24+,25+,30+,31-,33-,35-,36-,38+,40-,41+,42-/m1/s1
InChIKey
ANJOJKQDKYLSFU-WROFEPEBSA-N
Compound name
3-[[(E)-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-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-13-ylidene]amino]oxymethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.4426 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.44988 304.7
[M+Na]+ 857.43182 307.2
[M-H]- 833.43532 301.9
[M+NH4]+ 852.47642 304.6
[M+K]+ 873.40576 287.0
[M+H-H2O]+ 817.43986 285.2
[M+HCOO]- 879.44080 305.0
[M+CH3COO]- 893.45645 307.3
[M+Na-2H]- 855.41727 332.3
[M]+ 834.44205 320.4
[M]- 834.44315 320.4
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.