CID 5284613

Proscillaridin

Structural Information

Molecular Formula
C30H42O8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
InChI
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
InChIKey
MYEJFUXQJGHEQK-ALRJYLEOSA-N
Compound name
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

145
References

3607
Patents

530.28796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29524 225.9
[M+Na]+ 553.27718 229.5
[M-H]- 529.28068 232.1
[M+NH4]+ 548.32178 236.3
[M+K]+ 569.25112 227.5
[M+H-H2O]+ 513.28522 217.7
[M+HCOO]- 575.28616 224.0
[M+CH3COO]- 589.30181 230.2
[M+Na-2H]- 551.26263 223.0
[M]+ 530.28741 221.1
[M]- 530.28851 221.1
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

patents stripe