CID 56926208

Withalongolide l

Structural Information

Molecular Formula
C33H48O11
SMILES
CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=O)C[C@@H](C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1
InChIKey
DKRAEDZNHJHJAB-YJKJOOOHSA-N
Compound name
(2R)-2-[(1S)-1-[(3R,6S,8S,9S,13S,14S,17R)-3,6-dihydroxy-13-methyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.31964 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.32692 247.7
[M+Na]+ 643.30886 249.8
[M-H]- 619.31236 242.5
[M+NH4]+ 638.35346 248.1
[M+K]+ 659.28280 249.3
[M+H-H2O]+ 603.31690 239.7
[M+HCOO]- 665.31784 249.8
[M+CH3COO]- 679.33349 264.7
[M+Na-2H]- 641.29431 267.1
[M]+ 620.31909 252.4
[M]- 620.32019 252.4
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.