CID 44150310

85959-59-7

Structural Information

Molecular Formula
C28H38O6
SMILES
CCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O
InChI
InChI=1S/C28H38O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-21,25,33H,4-10,12,14,16-17H2,1-3H3/t20-,21-,25+,26-,27-,28-/m0/s1
InChIKey
QOCHLIUSCKIIRS-JGCKISFHSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.26685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.27413 214.3
[M+Na]+ 493.25607 218.2
[M-H]- 469.25957 216.4
[M+NH4]+ 488.30067 231.9
[M+K]+ 509.23001 213.2
[M+H-H2O]+ 453.26411 208.4
[M+HCOO]- 515.26505 221.1
[M+CH3COO]- 529.28070 236.1
[M+Na-2H]- 491.24152 212.0
[M]+ 470.26630 214.8
[M]- 470.26740 214.8
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.