CID 9579272

(ne)-n-[(2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[[3-(5-cyano-2-thienyl)isoxazol-5-yl]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
C43H61N5O12S
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=CC=C(S5)C#N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H61N5O12S/c1-12-34-43(9,53)39-24(4)35(45-27(7)49)22(2)17-42(8,55-20-28(19-54-39)46-56-21-29-16-31(47-60-29)33-14-13-30(18-44)61-33)38(25(5)36(50)26(6)40(52)58-34)59-41-37(51)32(48(10)11)15-23(3)57-41/h13-14,16,22-26,32,34,37-39,41,51,53H,12,15,17,19-21H2,1-11H3/b45-35?,46-28+/t22-,23-,24+,25+,26-,32+,34-,37-,38-,39?,41+,42-,43-/m1/s1
InChIKey
LPXYMHGJJIPXKD-RAOLBCHRSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(5-cyanothiophen-2-yl)-1,2-oxazol-5-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

871.40375 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.41103 302.8
[M+Na]+ 894.39297 306.6
[M-H]- 870.39647 296.4
[M+NH4]+ 889.43757 302.6
[M+K]+ 910.36691 294.1
[M+H-H2O]+ 854.40101 286.3
[M+HCOO]- 916.40195 302.8
[M+CH3COO]- 930.41760 304.8
[M+Na-2H]- 892.37842 319.2
[M]+ 871.40320 319.0
[M]- 871.40430 319.0
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.