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]+ 820.484146 286.8
[M+Na]+ 842.466088 289.7
[M-H]- 818.469594 281.6
[M+NH4]+ 837.510693 285.6
[M+K]+ 858.440028 275.0
[M+H-H2O]+ 802.474130 265.3
[M+HCOO]- 864.475071 286.5
[M+CH3COO]- 878.490721 289.4
[M+Na-2H]- 840.451536 301.7
[M]+ 819.47632142 288.6
[M]- 819.47741858 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.