CID 171119312

Ardisiapunine a

Structural Information

Molecular Formula
C32H52O4
SMILES
CCO[C@@H]1[C@]2(CC[C@]3(CO1)[C@@H](C[C@@]4(C(=C3C2)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)O)C
InChI
InChI=1S/C32H52O4/c1-8-35-26-28(4)15-16-32(19-36-26)21(17-28)20-9-10-23-29(5)13-12-24(33)27(2,3)22(29)11-14-30(23,6)31(20,7)18-25(32)34/h22-26,33-34H,8-19H2,1-7H3/t22-,23+,24-,25+,26-,28-,29-,30+,31+,32+/m0/s1
InChIKey
XQKUYWDOFGXGBL-CZONWCENSA-N
Compound name
(1S,2R,4S,5R,8R,10S,13R,14R,20S,21S)-21-ethoxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-17-ene-2,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.38657 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.39385 212.5
[M+Na]+ 523.37579 220.5
[M-H]- 499.37929 213.6
[M+NH4]+ 518.42039 231.5
[M+K]+ 539.34973 207.6
[M+H-H2O]+ 483.38383 203.6
[M+HCOO]- 545.38477 206.0
[M+CH3COO]- 559.40042 215.4
[M+Na-2H]- 521.36124 215.4
[M]+ 500.38602 208.1
[M]- 500.38712 208.1
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.