CID 3034628

Daturalactone 1

Structural Information

Molecular Formula
C28H38O7
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C(=C[C@H]3[C@H]2[C@@H]4[C@@H](O4)[C@@]5([C@@]3(C=CC=C5)C)O)O)C)[C@@H](C[C@]6([C@@](O6)(C)C(=O)O)C)O
InChI
InChI=1S/C28H38O7/c1-14(18(29)13-25(3)27(5,35-25)23(31)32)15-8-9-16-20-17(12-19(30)26(15,16)4)24(2)10-6-7-11-28(24,33)22-21(20)34-22/h6-7,10-12,14-18,20-22,29-30,33H,8-9,13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18+,20-,21+,22+,24+,25-,26+,27+,28-/m0/s1
InChIKey
KXUFVTCHWYNDEX-WKWBEGMHSA-N
Compound name
(2S,3S)-3-[(2R,3S)-3-[(1S,2R,4R,5R,10R,11R,14R,15R,18S)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-6,8,12-trien-15-yl]-2-hydroxybutyl]-2,3-dimethyloxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.269026 203.8
[M+Na]+ 509.250968 209.4
[M-H]- 485.254474 208.0
[M+NH4]+ 504.295573 210.1
[M+K]+ 525.224908 212.9
[M+H-H2O]+ 469.259010 204.3
[M+HCOO]- 531.259951 199.1
[M+CH3COO]- 545.275601 208.4
[M+Na-2H]- 507.236416 204.4
[M]+ 486.26120142 212.3
[M]- 486.26229858 212.3
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.