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]+ 487.26903 203.8
[M+Na]+ 509.25097 209.4
[M-H]- 485.25447 208.0
[M+NH4]+ 504.29557 210.1
[M+K]+ 525.22491 212.9
[M+H-H2O]+ 469.25901 204.3
[M+HCOO]- 531.25995 199.1
[M+CH3COO]- 545.27560 208.4
[M+Na-2H]- 507.23642 204.4
[M]+ 486.26120 212.3
[M]- 486.26230 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.