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 286.8
[M+Na]+ 842.46609 289.7
[M-H]- 818.46959 281.6
[M+NH4]+ 837.51069 285.6
[M+K]+ 858.44003 275.0
[M+H-H2O]+ 802.47413 265.3
[M+HCOO]- 864.47507 286.5
[M+CH3COO]- 878.49072 289.4
[M+Na-2H]- 840.45154 301.7
[M]+ 819.47632 288.6
[M]- 819.47742 288.6
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.