CID 15633961

Itruvone

Structural Information

Molecular Formula
C21H28O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C#C)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKey
CHOUAXDNNAVGHR-NWSAAYAGSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

296.21402 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.22130 175.9
[M+Na]+ 319.20324 186.0
[M+NH4]+ 314.24784 184.9
[M+K]+ 335.17718 172.7
[M-H]- 295.20674 171.0
[M+Na-2H]- 317.18869 176.0
[M]+ 296.21347 175.4
[M]- 296.21457 175.4
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

patents stripe