CID 70428

16-methyl-20-oxopregna-5,16-dien-3-yl acetate

Structural Information

Molecular Formula
C24H34O3
SMILES
CC1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=O)C
InChI
InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3
InChIKey
NELMHAIFXJZDST-UHFFFAOYSA-N
Compound name
(17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

370.2508 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.258076 192.7
[M+Na]+ 393.240018 197.8
[M-H]- 369.243524 197.0
[M+NH4]+ 388.284623 213.8
[M+K]+ 409.213958 192.9
[M+H-H2O]+ 353.248060 186.5
[M+HCOO]- 415.249001 201.8
[M+CH3COO]- 429.264651 222.0
[M+Na-2H]- 391.225466 189.9
[M]+ 370.25025142 189.9
[M]- 370.25134858 189.9
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.