CID 9579299

(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-[(6-pyrazol-1-yl-3-pyridyl)oxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H62N6O11
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/OC4=CN=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H62N6O11/c1-12-32-42(9,53)38-25(4)34(45-28(7)49)23(2)19-41(8,55-22-29(21-54-38)46-59-30-14-15-33(43-20-30)48-17-13-16-44-48)37(26(5)35(50)27(6)39(52)57-32)58-40-36(51)31(47(10)11)18-24(3)56-40/h13-17,20,23-27,31-32,36-38,40,51,53H,12,18-19,21-22H2,1-11H3/b45-34?,46-29+/t23-,24-,25+,26+,27-,31+,32-,36-,37-,38-,40+,41-,42-/m1/s1
InChIKey
MEYZNFBOUZVNRN-QXIMJQQPSA-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-(6-pyrazol-1-ylpyridin-3-yl)oxyimino-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

826.44763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.45491 296.2
[M+Na]+ 849.43685 299.5
[M-H]- 825.44035 290.0
[M+NH4]+ 844.48145 295.1
[M+K]+ 865.41079 279.8
[M+H-H2O]+ 809.44489 274.9
[M+HCOO]- 871.44583 295.6
[M+CH3COO]- 885.46148 298.1
[M+Na-2H]- 847.42230 310.8
[M]+ 826.44708 308.9
[M]- 826.44818 308.9
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.