CID 111231

6678-18-8

Structural Information

Molecular Formula
C32H50O6
SMILES
CCCCCCCCCCC(=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/C32H50O6/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/h19,24-26,29,34,37H,4-18,20-21H2,1-3H3/t24-,25-,26-,29+,30-,31-,32-/m0/s1
InChIKey
VAJJLACDNGPVDR-RXBLAQSTSA-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] undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3607 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 233.7
[M+Na]+ 553.34992 234.1
[M-H]- 529.35342 232.8
[M+NH4]+ 548.39452 248.0
[M+K]+ 569.32386 228.4
[M+H-H2O]+ 513.35796 227.7
[M+HCOO]- 575.35890 235.7
[M+CH3COO]- 589.37455 246.3
[M+Na-2H]- 551.33537 228.1
[M]+ 530.36015 232.9
[M]- 530.36125 232.9
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.