CID 56649344

Withalongolide b

Structural Information

Molecular Formula
C28H38O6
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)C
InChI
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKey
OZBFGYQTKGOIKC-NSYRIIBJSA-N
Compound name
(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-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

2
References

2
Patents

470.26685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.27413 207.4
[M+Na]+ 493.25607 213.8
[M-H]- 469.25957 214.7
[M+NH4]+ 488.30067 217.9
[M+K]+ 509.23001 212.1
[M+H-H2O]+ 453.26411 202.2
[M+HCOO]- 515.26505 206.8
[M+CH3COO]- 529.28070 213.7
[M+Na-2H]- 491.24152 205.4
[M]+ 470.26630 208.6
[M]- 470.26740 208.6
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

patents stripe