CID 288166

5953-63-9

Structural Information

Molecular Formula
C28H36O4
SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4OC(=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3
InChIKey
JVRUDYNTKOCRNP-UHFFFAOYSA-N
Compound name
(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.26135 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26863 210.6
[M+Na]+ 459.25057 212.9
[M-H]- 435.25407 216.9
[M+NH4]+ 454.29517 227.6
[M+K]+ 475.22451 207.8
[M+H-H2O]+ 419.25861 201.4
[M+HCOO]- 481.25955 218.2
[M+CH3COO]- 495.27520 216.9
[M+Na-2H]- 457.23602 207.0
[M]+ 436.26080 205.8
[M]- 436.26190 205.8
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

No patent data available for this compound.