CID 120703

Strophanthidylic acid

Structural Information

Molecular Formula
C23H32O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C(=O)O)O
InChI
InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14-,15+,16-,17+,20+,21-,22+,23-/m0/s1
InChIKey
XJIILRFVONGQOG-OTCDBKAHSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

420.2148 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22208 195.5
[M+Na]+ 443.20402 199.2
[M+NH4]+ 438.24862 206.5
[M+K]+ 459.17796 193.0
[M-H]- 419.20752 196.1
[M+Na-2H]- 441.18947 196.3
[M]+ 420.21425 196.2
[M]- 420.21535 196.2
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