CID 637221

Methyl (7r,8s,9s,10r,11r,13s,14s,17r)-11-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)O)C(=O)OC
InChI
InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
InChIKey
ZYDNRZOTRVTMRC-IIYDDONESA-N
Compound name
methyl (7R,8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

416.21988 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 198.5
[M+Na]+ 439.20910 204.4
[M-H]- 415.21260 204.4
[M+NH4]+ 434.25370 219.4
[M+K]+ 455.18304 200.2
[M+H-H2O]+ 399.21714 194.1
[M+HCOO]- 461.21808 204.4
[M+CH3COO]- 475.23373 206.6
[M+Na-2H]- 437.19455 196.1
[M]+ 416.21933 195.0
[M]- 416.22043 195.0
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