CID 155925771

[(1s,4s,5r,9s,10r,13s,14s)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C25H38O5
SMILES
C/C=C(\C)/C(=O)OC[C@]1([C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@]2(CCC1=O)C)[C@@](C4)(CO)O)C
InChI
InChI=1S/C25H38O5/c1-5-16(2)21(28)30-15-23(4)18-8-11-24-12-17(25(29,13-24)14-26)6-7-19(24)22(18,3)10-9-20(23)27/h5,17-19,26,29H,6-15H2,1-4H3/b16-5+/t17-,18-,19-,22+,23-,24-,25+/m0/s1
InChIKey
LDODJJQSCZNAEG-RJSYJOAHSA-N
Compound name
[(1S,4S,5R,9S,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.2719 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 203.6
[M+Na]+ 441.26112 207.1
[M-H]- 417.26462 203.4
[M+NH4]+ 436.30572 224.9
[M+K]+ 457.23506 201.8
[M+H-H2O]+ 401.26916 199.0
[M+HCOO]- 463.27010 206.7
[M+CH3COO]- 477.28575 223.6
[M+Na-2H]- 439.24657 202.3
[M]+ 418.27135 199.8
[M]- 418.27245 199.8
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.