CID 111230

6678-15-5

Structural Information

Molecular Formula
C28H42O6
SMILES
CCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI
InChI=1S/C28H42O6/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/h15,20-22,25,30,33H,4-14,16-17H2,1-3H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKey
QITCVLFQEFWECI-SLPNHVECSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.29813 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 217.2
[M+Na]+ 497.28735 219.5
[M-H]- 473.29085 217.4
[M+NH4]+ 492.33195 234.0
[M+K]+ 513.26129 214.5
[M+H-H2O]+ 457.29539 211.9
[M+HCOO]- 519.29633 220.8
[M+CH3COO]- 533.31198 235.1
[M+Na-2H]- 495.27280 213.6
[M]+ 474.29758 215.3
[M]- 474.29868 215.3
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.