CID 11294368

Withanolide a

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]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C
InChI
InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey
DXWHOKCXBGLTMQ-SFQAJKIESA-N
Compound name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

60
References

148
Patents

470.26685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.274126 209.0
[M+Na]+ 493.256068 216.3
[M-H]- 469.259574 215.8
[M+NH4]+ 488.300673 220.0
[M+K]+ 509.230008 214.6
[M+H-H2O]+ 453.264110 204.5
[M+HCOO]- 515.265051 207.4
[M+CH3COO]- 529.280701 215.4
[M+Na-2H]- 491.241516 210.0
[M]+ 470.26630142 210.5
[M]- 470.26739858 210.5
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