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]+ 471.274126 208.2
[M+Na]+ 493.256068 215.7
[M-H]- 469.259574 215.2
[M+NH4]+ 488.300673 219.3
[M+K]+ 509.230008 213.7
[M+H-H2O]+ 453.264110 203.4
[M+HCOO]- 515.265051 207.0
[M+CH3COO]- 529.280701 214.7
[M+Na-2H]- 491.241516 206.1
[M]+ 470.26630142 209.9
[M]- 470.26739858 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.