CID 122293

7-propyl spirolactone

Structural Information

Molecular Formula
C25H36O3
SMILES
CC(C)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
InChI
InChI=1S/C25H36O3/c1-15(2)18-14-16-13-17(26)5-9-23(16,3)19-6-10-24(4)20(22(18)19)7-11-25(24)12-8-21(27)28-25/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19-,20-,22+,23-,24-,25+/m0/s1
InChIKey
GIMMPTDKHYFNQT-BTRFTSHOSA-N
Compound name
(7S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-propan-2-ylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

0
Patents

384.26645 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.27373 196.8
[M+Na]+ 407.25567 204.2
[M+NH4]+ 402.30027 210.0
[M+K]+ 423.22961 195.5
[M-H]- 383.25917 200.8
[M+Na-2H]- 405.24112 197.9
[M]+ 384.26590 199.3
[M]- 384.26700 199.3
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.