CID 461840

Nsc115723

Structural Information

Molecular Formula
C19H23ClO4
SMILES
C[C@]12CCC[C@]([C@@H]1[C@H](C(=O)C3=C2C=C(C=C3)OC)Cl)(C)C(=O)OC
InChI
InChI=1S/C19H23ClO4/c1-18-8-5-9-19(2,17(22)24-4)16(18)14(20)15(21)12-7-6-11(23-3)10-13(12)18/h6-7,10,14,16H,5,8-9H2,1-4H3/t14-,16+,18+,19-/m0/s1
InChIKey
CAQCHCCVWVJUGY-WLWJZTKJSA-N
Compound name
methyl (1S,4aS,10R,10aR)-10-chloro-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

0
References

0
Patents

350.12848 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13576 176.8
[M+Na]+ 373.11770 186.0
[M-H]- 349.12120 181.9
[M+NH4]+ 368.16230 197.4
[M+K]+ 389.09164 181.7
[M+H-H2O]+ 333.12574 171.7
[M+HCOO]- 395.12668 187.4
[M+CH3COO]- 409.14233 213.6
[M+Na-2H]- 371.10315 179.9
[M]+ 350.12793 180.5
[M]- 350.12903 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.