CID 9579304

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[(6-amino-2-pyridyl)methoxyimino]-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
C40H63N5O11
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/OCC4=NC(=CC=C4)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C40H63N5O11/c1-12-30-40(9,50)36-23(4)32(42-26(7)46)21(2)17-39(8,52-19-28(18-51-36)44-53-20-27-14-13-15-31(41)43-27)35(24(5)33(47)25(6)37(49)55-30)56-38-34(48)29(45(10)11)16-22(3)54-38/h13-15,21-25,29-30,34-36,38,48,50H,12,16-20H2,1-11H3,(H2,41,43)/b42-32?,44-28+/t21-,22-,23+,24+,25-,29+,30-,34-,35-,36-,38+,39-,40-/m1/s1
InChIKey
ODGSJVGNUJXLRD-IQAYMMQHSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[(6-aminopyridin-2-yl)methoxyimino]-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

789.4524 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.45968 301.7
[M+Na]+ 812.44162 303.9
[M-H]- 788.44512 296.0
[M+NH4]+ 807.48622 300.7
[M+K]+ 828.41556 284.6
[M+H-H2O]+ 772.44966 281.9
[M+HCOO]- 834.45060 301.2
[M+CH3COO]- 848.46625 303.6
[M+Na-2H]- 810.42707 325.7
[M]+ 789.45185 315.1
[M]- 789.45295 315.1
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.