CID 6477165

A-222389

Structural Information

Molecular Formula
C50H75N3O13
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC/C=C/C5=CC6=CC=CC=C6N=C5)C)C)NC(=O)O2)C
InChI
InChI=1S/C50H75N3O13/c1-14-37-50(10)42(52-47(58)66-50)29(4)39(54)27(2)24-49(9,60-21-17-18-33-23-34-19-15-16-20-35(34)51-26-33)44(65-46-40(55)36(53(11)12)22-28(3)61-46)30(5)41(31(6)45(57)63-37)64-38-25-48(8,59-13)43(56)32(7)62-38/h15-20,23,26-32,36-38,40-44,46,55-56H,14,21-22,24-25H2,1-13H3,(H,52,58)/b18-17+/t27-,28-,29+,30+,31-,32+,36+,37-,38+,40-,41+,42-,43+,44-,46+,48-,49+,50-/m1/s1
InChIKey
YVCMWPCKOWMQEZ-NABSIHBBSA-N
Compound name
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

925.52997 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.53725 294.1
[M+Na]+ 948.51919 298.8
[M-H]- 924.52269 290.4
[M+NH4]+ 943.56379 294.5
[M+K]+ 964.49313 281.9
[M+H-H2O]+ 908.52723 279.5
[M+HCOO]- 970.52817 295.2
[M+CH3COO]- 984.54382 297.8
[M+Na-2H]- 946.50464 314.2
[M]+ 925.52942 305.2
[M]- 925.53052 305.2
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.