CID 9547265

(5z,7e)-(1s,3r,17r)-1,3,17,21-tetrahydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one

Structural Information

Molecular Formula
C21H30O5
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@]2(C(=O)CO)O
InChI
InChI=1S/C21H30O5/c1-13-15(10-16(23)11-18(13)24)6-5-14-4-3-8-20(2)17(14)7-9-21(20,26)19(25)12-22/h5-6,16-18,22-24,26H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18+,20+,21+/m1/s1
InChIKey
ZECRGLYRELFXSW-LAMPCNEESA-N
Compound name
1-[(1R,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20932 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.216596 188.8
[M+Na]+ 385.198538 192.1
[M-H]- 361.202044 189.3
[M+NH4]+ 380.243143 205.3
[M+K]+ 401.172478 185.7
[M+H-H2O]+ 345.206580 185.1
[M+HCOO]- 407.207521 195.5
[M+CH3COO]- 421.223171 206.5
[M+Na-2H]- 383.183986 184.1
[M]+ 362.20877142 179.2
[M]- 362.20986858 179.2
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.