CID 56649370

Withalongolide h

Structural Information

Molecular Formula
C40H58O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCC3=C(C[C@@H](OC3=O)[C@@H](C)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@@H]7[C@]8([C@@]6(C(=O)C=C[C@@H]8O)C)O7)C)C)CO)O)O)O
InChI
InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/m0/s1
InChIKey
KWSCHTSFNFDQSG-IPAGGVPOSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

778.37756 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.38484 257.3
[M+Na]+ 801.36678 261.0
[M-H]- 777.37028 253.7
[M+NH4]+ 796.41138 258.6
[M+K]+ 817.34072 258.5
[M+H-H2O]+ 761.37482 250.5
[M+HCOO]- 823.37576 260.1
[M+CH3COO]- 837.39141 263.6
[M+Na-2H]- 799.35223 280.7
[M]+ 778.37701 262.8
[M]- 778.37811 262.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.