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]+ 443.242806 205.1
[M+Na]+ 465.224748 210.4
[M-H]- 441.228254 208.0
[M+NH4]+ 460.269353 224.2
[M+K]+ 481.198688 206.7
[M+H-H2O]+ 425.232790 200.9
[M+HCOO]- 487.233731 211.2
[M+CH3COO]- 501.249381 230.2
[M+Na-2H]- 463.210196 205.7
[M]+ 442.23498142 204.8
[M]- 442.23607858 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.