CID 160753

Testololactone

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C
InChI
InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
InChIKey
CNIXJDVUMXTEKX-DZBHQSCQSA-N
Compound name
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

311
Patents

302.1882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 170.4
[M+Na]+ 325.17742 175.6
[M-H]- 301.18092 175.3
[M+NH4]+ 320.22202 190.7
[M+K]+ 341.15136 172.4
[M+H-H2O]+ 285.18546 162.5
[M+HCOO]- 347.18640 178.8
[M+CH3COO]- 361.20205 179.8
[M+Na-2H]- 323.16287 174.3
[M]+ 302.18765 163.9
[M]- 302.18875 163.9
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