CID 118753552

Chembl3544581

Structural Information

Molecular Formula
C44H69NO13
SMILES
C[C@@H]1C[C@@H]([C@@H]([C@H](C2C(C(=O)C(O2)(C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)O)OC
InChI
InChI=1S/C44H69NO13/c1-10-13-30-19-24(2)18-25(3)20-36(55-8)37(49)40(56-9)39-28(6)41(50)44(53,58-39)43(52)45-17-12-11-14-31(45)42(51)57-38(27(5)33(47)23-34(30)48)26(4)21-29-15-16-32(46)35(22-29)54-7/h10,19,21,25,27-33,35-40,46-47,49,53H,1,11-18,20,22-23H2,2-9H3/b24-19+,26-21+/t25-,27+,28?,29-,30+,31-,32+,33-,35+,36-,37-,38+,39?,40+,44?/m0/s1
InChIKey
ODUXJSOTFOZOFQ-YAZZLADYSA-N
Compound name
(8S,11S,12R,13S,16R,17E,20S,22S,23S,24R)-1,13,23-trihydroxy-11-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-prop-2-enyl-10,28-dioxa-3-azatricyclo[23.2.1.03,8]octacos-17-ene-2,9,15,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.47687 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.48415 284.5
[M+Na]+ 842.46609 284.2
[M+NH4]+ 837.51069 283.8
[M+K]+ 858.44003 287.8
[M-H]- 818.46959 277.6
[M+Na-2H]- 840.45154 297.1
[M]+ 819.47632 282.4
[M]- 819.47742 282.4
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.