CID 161671

Withanolide d

Structural Information

Molecular Formula
C28H38O6
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](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)C)O5)C)O)C
InChI
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
InChIKey
SASUFNRGCZMRFD-JCUIILOWSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-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
5
Annotation Hits

45
References

3005
Patents

470.26685 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.27413 207.7
[M+Na]+ 493.25607 214.7
[M-H]- 469.25957 215.2
[M+NH4]+ 488.30067 218.4
[M+K]+ 509.23001 213.3
[M+H-H2O]+ 453.26411 203.2
[M+HCOO]- 515.26505 206.6
[M+CH3COO]- 529.28070 214.3
[M+Na-2H]- 491.24152 208.4
[M]+ 470.26630 209.3
[M]- 470.26740 209.3
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