CID 9579262

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-13-{[(3-(3-pyridyl)isoxazol-5-yl)methoxy]azamethylene}-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C43H63N5O12
SMILES
CC[C@@H]1[C@@](C2[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/OCC4=CC(=NO4)C5=CN=CC=C5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63N5O12/c1-12-34-43(9,53)39-25(4)35(45-28(7)49)23(2)18-42(8,55-21-30(20-54-39)46-56-22-31-17-32(47-60-31)29-14-13-15-44-19-29)38(26(5)36(50)27(6)40(52)58-34)59-41-37(51)33(48(10)11)16-24(3)57-41/h13-15,17,19,23-27,33-34,37-39,41,51,53H,12,16,18,20-22H2,1-11H3/b45-35?,46-30+/t23-,24-,25+,26+,27-,33+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
XDTBQNOPUIPMEE-XBRDWTFKSA-N
Compound name
N-[(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-pyridin-3-yl-1,2-oxazol-5-yl)methoxyimino]-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

841.4473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.45458 298.0
[M+Na]+ 864.43652 300.6
[M-H]- 840.44002 293.2
[M+NH4]+ 859.48112 297.4
[M+K]+ 880.41046 283.4
[M+H-H2O]+ 824.44456 279.4
[M+HCOO]- 886.44550 297.9
[M+CH3COO]- 900.46115 300.3
[M+Na-2H]- 862.42197 316.2
[M]+ 841.44675 311.3
[M]- 841.44785 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.