CID 56649343

Withalongolide a

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)C)CO
InChI
InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKey
FJMXKFSOKLFYRC-CKNDUULBSA-N
Compound name
(1S,2S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-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

3
References

3
Patents

486.26175 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 209.4
[M+Na]+ 509.25097 215.3
[M-H]- 485.25447 215.4
[M+NH4]+ 504.29557 218.5
[M+K]+ 525.22491 213.5
[M+H-H2O]+ 469.25901 204.8
[M+HCOO]- 531.25995 207.5
[M+CH3COO]- 545.27560 215.0
[M+Na-2H]- 507.23642 207.8
[M]+ 486.26120 210.8
[M]- 486.26230 210.8
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

patents stripe