CID 6475658

A-223018

Structural Information

Molecular Formula
C42H59N3O10
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)OC/C=C/C4=NC5=CC=CC=C5C=C4)C)C)NC(=O)O2)C
InChI
InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)22-41(7,51-20-14-16-29-19-18-28-15-12-13-17-30(28)43-29)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)21-24(3)52-39/h12-19,23-27,31-32,35-37,39,48H,11,20-22H2,1-10H3,(H,44,50)/b16-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1
InChIKey
LSWQSGGGZBUJOV-QHKCPRMRSA-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-2-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.42004 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.42732 276.4
[M+Na]+ 788.40926 281.5
[M-H]- 764.41276 272.1
[M+NH4]+ 783.45386 276.7
[M+K]+ 804.38320 265.2
[M+H-H2O]+ 748.41730 258.9
[M+HCOO]- 810.41824 277.8
[M+CH3COO]- 824.43389 296.3
[M+Na-2H]- 786.39471 292.7
[M]+ 765.41949 287.1
[M]- 765.42059 287.1
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.