CID 3062244

80447-56-9

Structural Information

Molecular Formula
C30H40O8
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)OC(=O)C)C)C(=O)COC(=O)C
InChI
InChI=1S/C30H40O8/c1-6-7-8-26(35)38-30(25(34)17-36-18(2)31)14-12-23-22-10-9-20-15-21(33)11-13-28(20,4)27(22)24(37-19(3)32)16-29(23,30)5/h11,13,15,22-24,27H,6-10,12,14,16-17H2,1-5H3/t22-,23-,24-,27+,28-,29-,30-/m0/s1
InChIKey
NZDUGVXSNKOUMV-WXWSXMEKSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-11-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.27234 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 223.7
[M+Na]+ 551.26156 226.3
[M-H]- 527.26506 226.6
[M+NH4]+ 546.30616 239.2
[M+K]+ 567.23550 224.3
[M+H-H2O]+ 511.26960 218.5
[M+HCOO]- 573.27054 229.7
[M+CH3COO]- 587.28619 248.1
[M+Na-2H]- 549.24701 220.1
[M]+ 528.27179 227.6
[M]- 528.27289 227.6
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.