CID 9579297

(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-phenethyloxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H65N3O11
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/OCCC4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H65N3O11/c1-12-33-42(9,50)38-26(4)34(43-29(7)46)24(2)21-41(8,52-23-31(22-51-38)44-53-19-18-30-16-14-13-15-17-30)37(27(5)35(47)28(6)39(49)55-33)56-40-36(48)32(45(10)11)20-25(3)54-40/h13-17,24-28,32-33,36-38,40,48,50H,12,18-23H2,1-11H3/b43-34?,44-31+/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,41-,42-/m1/s1
InChIKey
WOCAJIQNVZSGLL-KAECURRDSA-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-(2-phenylethoxyimino)-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

787.4619 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.46918 305.2
[M+Na]+ 810.45112 307.9
[M-H]- 786.45462 301.1
[M+NH4]+ 805.49572 304.6
[M+K]+ 826.42506 288.0
[M+H-H2O]+ 770.45916 285.3
[M+HCOO]- 832.46010 305.1
[M+CH3COO]- 846.47575 305.8
[M+Na-2H]- 808.43657 329.3
[M]+ 787.46135 318.0
[M]- 787.46245 318.0
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.