CID 541243

(17-acetyl-12-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl) acetate

Structural Information

Molecular Formula
C25H36O5
SMILES
CC(=O)C1=CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C25H36O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h8,17-19,21-23H,6-7,9-13H2,1-5H3
InChIKey
UCOLWRRHMWHIQI-UHFFFAOYSA-N
Compound name
(17-acetyl-12-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2563 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.263576 201.7
[M+Na]+ 439.245518 204.9
[M-H]- 415.249024 205.2
[M+NH4]+ 434.290123 220.4
[M+K]+ 455.219458 201.5
[M+H-H2O]+ 399.253560 196.1
[M+HCOO]- 461.254501 208.3
[M+CH3COO]- 475.270151 229.2
[M+Na-2H]- 437.230966 197.3
[M]+ 416.25575142 199.5
[M]- 416.25684858 199.5
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.