CID 21123695

19-hydroxysarmentogenin

Structural Information

Molecular Formula
C23H34O6
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)O
InChI
InChI=1S/C23H34O6/c1-21-10-18(26)20-17(3-2-14-9-15(25)4-6-22(14,20)12-24)23(21,28)7-5-16(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+/m1/s1
InChIKey
XGJCABJTDFDRRF-VHCPLORKSA-N
Compound name
3-[(3S,5R,8R,9S,10R,11R,13R,14S,17R)-3,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.23553 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.242806 197.5
[M+Na]+ 429.224748 201.9
[M-H]- 405.228254 200.5
[M+NH4]+ 424.269353 216.5
[M+K]+ 445.198688 196.7
[M+H-H2O]+ 389.232790 193.6
[M+HCOO]- 451.233731 200.1
[M+CH3COO]- 465.249381 204.1
[M+Na-2H]- 427.210196 195.3
[M]+ 406.23498142 190.3
[M]- 406.23607858 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.