CID 11821053

Ru61804

Structural Information

Molecular Formula
C50H75N3O10
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC2CCCN(C2)C/C=C\C3=CC=C(C=C3)C4=CC=CC=C4)/[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C50H75N3O10/c1-12-41-50(8,58)45(56)33(4)42(51-63-39-21-17-27-53(30-39)26-16-18-36-22-24-38(25-23-36)37-19-14-13-15-20-37)31(2)29-49(7,59-11)46(34(5)43(54)35(6)47(57)61-41)62-48-44(55)40(52(9)10)28-32(3)60-48/h13-16,18-20,22-25,31-35,39-41,44-46,48,55-56,58H,12,17,21,26-30H2,1-11H3/b18-16-,51-42+/t31-,32-,33+,34+,35-,39?,40+,41-,44-,45-,46-,48+,49-,50-/m1/s1
InChIKey
BJHAXDNBAGHSCW-KVZJGHMVSA-N
Compound name
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[1-[(Z)-3-(4-phenylphenyl)prop-2-enyl]piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.5452 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.55248 309.0
[M+Na]+ 900.53442 315.9
[M-H]- 876.53792 306.1
[M+NH4]+ 895.57902 309.9
[M+K]+ 916.50836 294.1
[M+H-H2O]+ 860.54246 287.1
[M+HCOO]- 922.54340 310.3
[M+CH3COO]- 936.55905 319.0
[M+Na-2H]- 898.51987 333.9
[M]+ 877.54465 324.8
[M]- 877.54575 324.8
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.