CID 6475655

Chembl265338

Structural Information

Molecular Formula
C49H76N2O13
SMILES
CC[C@@H]1[C@@]([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]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)O)(C)O
InChI
InChI=1S/C49H76N2O13/c1-14-37-49(10,57)42(54)29(4)39(52)27(2)24-48(9,59-21-17-18-33-23-34-19-15-16-20-35(34)50-26-33)44(64-46-40(53)36(51(11)12)22-28(3)60-46)30(5)41(31(6)45(56)62-37)63-38-25-47(8,58-13)43(55)32(7)61-38/h15-20,23,26-32,36-38,40-44,46,53-55,57H,14,21-22,24-25H2,1-13H3/b18-17+/t27-,28-,29+,30+,31-,32+,36+,37-,38+,40-,41+,42-,43+,44-,46+,47-,48+,49-/m1/s1
InChIKey
OYMSIWUCWSDJGA-RNFMZAMLSA-N
Compound name
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.5347 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.54198 296.8
[M+Na]+ 923.52392 302.8
[M-H]- 899.52742 293.7
[M+NH4]+ 918.56852 297.5
[M+K]+ 939.49786 281.0
[M+H-H2O]+ 883.53196 280.2
[M+HCOO]- 945.53290 298.2
[M+CH3COO]- 959.54855 300.9
[M+Na-2H]- 921.50937 322.3
[M]+ 900.53415 308.9
[M]- 900.53525 308.9
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.