CID 111241

6865-15-2

Structural Information

Molecular Formula
C32H48O6
SMILES
CCCCCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C32H48O6/c1-4-5-6-7-8-9-10-11-12-28(36)38-21-27(35)32(37)18-16-25-24-14-13-22-19-23(33)15-17-30(22,2)29(24)26(34)20-31(25,32)3/h19,24-25,29,37H,4-18,20-21H2,1-3H3/t24-,25-,29+,30-,31-,32-/m0/s1
InChIKey
KQNBYNLOXYNXMU-KZOQROIZSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3451 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.352376 231.8
[M+Na]+ 551.334318 232.9
[M-H]- 527.337824 232.3
[M+NH4]+ 546.378923 246.8
[M+K]+ 567.308258 227.3
[M+H-H2O]+ 511.342360 225.5
[M+HCOO]- 573.343301 235.6
[M+CH3COO]- 587.358951 247.8
[M+Na-2H]- 549.319766 226.6
[M]+ 528.34455142 232.0
[M]- 528.34564858 232.0
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.