CID 23266161

17alpha-hydroxywithanolide d

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[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)O)C
InChI
InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,24-,25-,26-,27+,28+/m0/s1
InChIKey
JVEUOKCSZLCPOI-IBELMYMKSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-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
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 209.0
[M+Na]+ 509.25097 216.4
[M-H]- 485.25447 215.4
[M+NH4]+ 504.29557 220.2
[M+K]+ 525.22491 216.0
[M+H-H2O]+ 469.25901 205.6
[M+HCOO]- 531.25995 206.1
[M+CH3COO]- 545.27560 215.3
[M+Na-2H]- 507.23642 211.5
[M]+ 486.26120 211.6
[M]- 486.26230 211.6
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

No patent data available for this compound.