CID 157009821

5beta,19-epoxy-19-methoxycucurbita-6,23(e)-diene-3beta,25-diol

Structural Information

Molecular Formula
C31H50O4
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4OC)C)C
InChI
InChI=1S/C31H50O4/c1-20(10-9-15-26(2,3)33)21-13-16-29(7)22-14-17-31-23(11-12-24(32)27(31,4)5)30(22,25(34-8)35-31)19-18-28(21,29)6/h9,14-15,17,20-25,32-33H,10-13,16,18-19H2,1-8H3/b15-9+/t20-,21-,22+,23+,24+,25-,28-,29+,30?,31-/m1/s1
InChIKey
LZKVXEZYUAJCDF-UQHQDSPHSA-N
Compound name
(1R,4S,5S,8R,9R,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.3709 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 212.2
[M+Na]+ 509.36012 216.4
[M+NH4]+ 504.40472 225.5
[M+K]+ 525.33406 206.5
[M-H]- 485.36362 213.5
[M+Na-2H]- 507.34557 214.6
[M]+ 486.37035 213.8
[M]- 486.37145 213.8
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.