CID 21574483

27-hydroxywithanone

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[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)CO
InChI
InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKey
XOKCBESGXYESDY-LGZUTLPBSA-N
Compound name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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

7
Patents

486.26175 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.269026 209.9
[M+Na]+ 509.250968 217.2
[M-H]- 485.254474 215.5
[M+NH4]+ 504.295573 221.3
[M+K]+ 525.224908 216.1
[M+H-H2O]+ 469.259010 205.9
[M+HCOO]- 531.259951 207.1
[M+CH3COO]- 545.275601 215.8
[M+Na-2H]- 507.236416 209.9
[M]+ 486.26120142 212.1
[M]- 486.26229858 212.1
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