CID 6452366

51192-49-5

Structural Information

Molecular Formula
C26H34O6
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C26H34O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-18,21,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,21+,24-,25-,26-/m0/s1
InChIKey
FGBTZHGXCKUNFT-MOAAPXTLSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 205.1
[M+Na]+ 465.22475 210.4
[M-H]- 441.22825 208.0
[M+NH4]+ 460.26935 224.2
[M+K]+ 481.19869 206.7
[M+H-H2O]+ 425.23279 200.9
[M+HCOO]- 487.23373 211.2
[M+CH3COO]- 501.24938 230.2
[M+Na-2H]- 463.21020 205.7
[M]+ 442.23498 204.8
[M]- 442.23608 204.8
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.