CID 9579301

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]imino-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
C42H62N6O11S
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=CC=C(C=C4)C5=NN=C(S5)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H62N6O11S/c1-12-31-42(9,53)36-23(4)32(44-26(7)49)21(2)18-41(8,55-20-28(19-54-36)47-59-29-15-13-27(14-16-29)37-45-46-40(43)60-37)35(24(5)33(50)25(6)38(52)57-31)58-39-34(51)30(48(10)11)17-22(3)56-39/h13-16,21-25,30-31,34-36,39,51,53H,12,17-20H2,1-11H3,(H2,43,46)/b44-32?,47-28+/t21-,22-,23+,24+,25-,30+,31-,34-,35-,36-,39+,41-,42-/m1/s1
InChIKey
DXBNCZKRVNTJLS-HGECOOOFSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]imino-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

858.41974 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.42702 297.1
[M+Na]+ 881.40896 302.6
[M-H]- 857.41246 293.2
[M+NH4]+ 876.45356 297.9
[M+K]+ 897.38290 284.5
[M+H-H2O]+ 841.41700 277.7
[M+HCOO]- 903.41794 298.2
[M+CH3COO]- 917.43359 300.6
[M+Na-2H]- 879.39441 317.6
[M]+ 858.41919 317.3
[M]- 858.42029 317.3
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.