CID 9579307

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[3-(6-amino-3-pyridyl)prop-2-ynoxyimino]-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H63N5O11
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=CN=C(C=C4)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H63N5O11/c1-12-32-42(9,52)38-25(4)34(45-28(7)48)23(2)19-41(8,54-22-30(21-53-38)46-55-17-13-14-29-15-16-33(43)44-20-29)37(26(5)35(49)27(6)39(51)57-32)58-40-36(50)31(47(10)11)18-24(3)56-40/h15-16,20,23-27,31-32,36-38,40,50,52H,12,17-19,21-22H2,1-11H3,(H2,43,44)/b45-34?,46-30+/t23-,24-,25+,26+,27-,31+,32-,36-,37-,38-,40+,41-,42-/m1/s1
InChIKey
CBJNVXYBCFTZJX-VHTHMAKASA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[3-(6-aminopyridin-3-yl)prop-2-ynoxyimino]-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-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

813.4524 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45968 314.8
[M+Na]+ 836.44162 315.7
[M-H]- 812.44512 304.0
[M+NH4]+ 831.48622 312.0
[M+K]+ 852.41556 297.4
[M+H-H2O]+ 796.44966 294.9
[M+HCOO]- 858.45060 312.2
[M+CH3COO]- 872.46625 314.1
[M+Na-2H]- 834.42707 333.8
[M]+ 813.45185 324.7
[M]- 813.45295 324.7
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.