CID 44146675

85068-43-5

Structural Information

Molecular Formula
C32H48O6
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCCCCCCCC=C)O)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/h4,19,24-26,29,34,37H,1,5-18,20-21H2,2-3H3/t24-,25-,26-,29+,30-,31-,32-/m0/s1
InChIKey
ODTBRLYUJAOLAZ-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] undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3451 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.352376 232.3
[M+Na]+ 551.334318 233.0
[M-H]- 527.337824 231.4
[M+NH4]+ 546.378923 246.6
[M+K]+ 567.308258 226.7
[M+H-H2O]+ 511.342360 226.4
[M+HCOO]- 573.343301 234.5
[M+CH3COO]- 587.358951 245.8
[M+Na-2H]- 549.319766 226.8
[M]+ 528.34455142 230.8
[M]- 528.34564858 230.8
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.