CID 56841105

Einecs 283-603-3

Structural Information

Molecular Formula
C26H34O6
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)COC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C26H34O6/c1-14-10-20-19-7-6-17-11-18(29)8-9-25(17,4)24(19)22(32-16(3)28)12-26(20,5)23(14)21(30)13-31-15(2)27/h8-9,11,14,19-20,22-24H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,22+,23-,24-,25+,26+/m1/s1
InChIKey
DZJOCIZYNQZSAL-VZKQCUHKSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11-acetyloxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.242806 204.6
[M+Na]+ 465.224748 209.2
[M-H]- 441.228254 208.6
[M+NH4]+ 460.269353 222.3
[M+K]+ 481.198688 205.9
[M+H-H2O]+ 425.232790 199.1
[M+HCOO]- 487.233731 212.6
[M+CH3COO]- 501.249381 234.6
[M+Na-2H]- 463.210196 200.7
[M]+ 442.23498142 205.4
[M]- 442.23607858 205.4
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.