CID 44566979

Withaferoxolide

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([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C
InChI
InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey
DGZBYFRXLDYRMK-XLVSLIJYSA-N
Compound name
(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-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
1
Annotation Hits

1
References

0
Patents

470.26685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.27413 208.2
[M+Na]+ 493.25607 215.7
[M-H]- 469.25957 215.2
[M+NH4]+ 488.30067 219.3
[M+K]+ 509.23001 213.7
[M+H-H2O]+ 453.26411 203.4
[M+HCOO]- 515.26505 207.0
[M+CH3COO]- 529.28070 214.7
[M+Na-2H]- 491.24152 206.1
[M]+ 470.26630 209.9
[M]- 470.26740 209.9
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.