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]+ 363.21660 188.8
[M+Na]+ 385.19854 192.1
[M-H]- 361.20204 189.3
[M+NH4]+ 380.24314 205.3
[M+K]+ 401.17248 185.7
[M+H-H2O]+ 345.20658 185.1
[M+HCOO]- 407.20752 195.5
[M+CH3COO]- 421.22317 206.5
[M+Na-2H]- 383.18399 184.1
[M]+ 362.20877 179.2
[M]- 362.20987 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.