CID 9579306

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(3-pyrimidin-2-ylprop-2-ynoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C41H61N5O11
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@H](C(=O)O1)C)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=N4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H61N5O11/c1-12-31-41(9,51)37-25(4)33(44-28(7)47)23(2)20-40(8,53-22-29(21-52-37)45-54-18-13-15-32-42-16-14-17-43-32)36(26(5)34(48)27(6)38(50)56-31)57-39-35(49)30(46(10)11)19-24(3)55-39/h14,16-17,23-27,30-31,35-37,39,49,51H,12,18-22H2,1-11H3/b44-33?,45-29+/t23-,24-,25+,26+,27-,30+,31-,35-,36-,37-,39+,40-,41-/m1/s1
InChIKey
HIEDKNVITYUBRA-ULAFFMBNSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(3-pyrimidin-2-ylprop-2-ynoxyimino)-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

799.43677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44405 309.0
[M+Na]+ 822.42599 309.7
[M-H]- 798.42949 296.9
[M+NH4]+ 817.47059 305.5
[M+K]+ 838.39993 289.2
[M+H-H2O]+ 782.43403 288.6
[M+HCOO]- 844.43497 305.9
[M+CH3COO]- 858.45062 308.0
[M+Na-2H]- 820.41144 323.7
[M]+ 799.43622 316.4
[M]- 799.43732 316.4
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.