CID 46872824

(20r,22r)-5beta,6beta-epoxy-4beta,12beta,20-trihydroxy-1-oxowith-2-en-24-enolide

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)O)C)O)C
InChI
InChI=1S/C28H38O7/c1-13-10-22(34-24(32)14(13)2)27(5,33)18-7-6-16-15-11-23-28(35-23)20(30)9-8-19(29)26(28,4)17(15)12-21(31)25(16,18)3/h8-9,15-18,20-23,30-31,33H,6-7,10-12H2,1-5H3/t15-,16-,17-,18-,20-,21+,22+,23+,25-,26-,27+,28+/m0/s1
InChIKey
LTPXBNTXQRCEIS-WOIRTEEWSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15S,16S,17R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,17-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

1
References

0
Patents

486.26175 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 209.7
[M+Na]+ 509.25097 216.8
[M-H]- 485.25447 216.1
[M+NH4]+ 504.29557 219.3
[M+K]+ 525.22491 215.5
[M+H-H2O]+ 469.25901 206.1
[M+HCOO]- 531.25995 207.1
[M+CH3COO]- 545.27560 240.2
[M+Na-2H]- 507.23642 210.4
[M]+ 486.26120 211.8
[M]- 486.26230 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.