CID 5276725

(1r,2r,4r,6s,7r,8r,10r,13r,14s)-7-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[(e)-3-(3-quinolyl)allyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

Structural Information

Molecular Formula
C42H59N3O9
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[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)(C)C/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
InChI
InChI=1S/C42H59N3O9/c1-11-32-42(8)36(44-40(50)54-42)25(4)33(46)23(2)21-41(7,18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)52-32)53-39-35(48)31(45(9)10)19-24(3)51-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1
InChIKey
OBODSKYHNXOJEN-HMMOOPTJSA-N
Compound name
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4251 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.43238 274.9
[M+Na]+ 772.41432 280.3
[M-H]- 748.41782 270.7
[M+NH4]+ 767.45892 275.4
[M+K]+ 788.38826 264.0
[M+H-H2O]+ 732.42236 257.3
[M+HCOO]- 794.42330 276.5
[M+CH3COO]- 808.43895 294.0
[M+Na-2H]- 770.39977 291.5
[M]+ 749.42455 286.4
[M]- 749.42565 286.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.