CID 209245

14-beta,17-alpha-pregnan-20-one, 3-beta,5-beta,14,19,21-pentahydroxy-, 3,19,21-triacetate

Structural Information

Molecular Formula
C27H40O9
SMILES
CC(=O)OCC(=O)[C@@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@@]3(CC[C@@H](C4)OC(=O)C)COC(=O)C)O)C)O
InChI
InChI=1S/C27H40O9/c1-16(28)34-14-23(31)22-8-12-27(33)21-7-11-26(32)13-19(36-18(3)30)5-10-25(26,15-35-17(2)29)20(21)6-9-24(22,27)4/h19-22,32-33H,5-15H2,1-4H3/t19-,20-,21+,22-,24+,25-,26-,27-/m0/s1
InChIKey
ZTWWQCOHUBHIGI-HSJDTFTJSA-N
Compound name
[2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.26724 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.27452 218.0
[M+Na]+ 531.25646 219.3
[M-H]- 507.25996 217.6
[M+NH4]+ 526.30106 234.5
[M+K]+ 547.23040 218.2
[M+H-H2O]+ 491.26450 214.7
[M+HCOO]- 553.26544 219.0
[M+CH3COO]- 567.28109 237.8
[M+Na-2H]- 529.24191 215.9
[M]+ 508.26669 217.4
[M]- 508.26779 217.4
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.