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]+ 529.35238 232.3
[M+Na]+ 551.33432 233.0
[M-H]- 527.33782 231.4
[M+NH4]+ 546.37892 246.6
[M+K]+ 567.30826 226.7
[M+H-H2O]+ 511.34236 226.4
[M+HCOO]- 573.34330 234.5
[M+CH3COO]- 587.35895 245.8
[M+Na-2H]- 549.31977 226.8
[M]+ 528.34455 230.8
[M]- 528.34565 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.