CID 5271013

Nsc 115710

Structural Information

Molecular Formula
C19H24O4
SMILES
C[C@]12CCC[C@]([C@@H]1CC(=O)C3=C2C=C(C=C3)OC)(C)C(=O)OC
InChI
InChI=1S/C19H24O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-7-6-12(22-3)10-14(13)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18-,19+/m1/s1
InChIKey
MABBDZWYIBJBFO-QRQLOZEOSA-N
Compound name
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

316.16745 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 172.7
[M+Na]+ 339.15667 180.2
[M-H]- 315.16017 177.5
[M+NH4]+ 334.20127 193.5
[M+K]+ 355.13061 177.4
[M+H-H2O]+ 299.16471 166.3
[M+HCOO]- 361.16565 187.6
[M+CH3COO]- 375.18130 208.8
[M+Na-2H]- 337.14212 176.6
[M]+ 316.16690 173.8
[M]- 316.16800 173.8
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

patents stripe