CID 510094

3-[[(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthren-1-yl]methoxy]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C23H34O4
SMILES
C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@@](C3)(C)C=C)C)COC(=O)CC(=O)O
InChI
InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25)/t16?,18?,21-,22+,23+/m1/s1
InChIKey
ADRMEPMWXLEIKU-YVDDLQSZSA-N
Compound name
3-[[(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.2457 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25298 191.8
[M+Na]+ 397.23492 195.3
[M-H]- 373.23842 193.4
[M+NH4]+ 392.27952 210.7
[M+K]+ 413.20886 191.4
[M+H-H2O]+ 357.24296 185.9
[M+HCOO]- 419.24390 199.9
[M+CH3COO]- 433.25955 217.7
[M+Na-2H]- 395.22037 192.0
[M]+ 374.24515 188.3
[M]- 374.24625 188.3
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.