CID 91809641

K-strophanthin

Structural Information

Molecular Formula
C39H60O13
SMILES
C[C@@H]1C([C@@H](CC(O1)O[C@H]2CC[C@@]3([C@]4(CC[C@@]5([C@H](CC[C@]5([C@@]4(CC[C@@]3(C2)O)C)O)C6=CC(=O)OC6)C)C)C=O)OC)O[C@H]7C[C@H]([C@@H]([C@H]([C@@H]7O)O)O)CO
InChI
InChI=1S/C39H60O13/c1-21-33(52-26-14-22(18-40)30(43)32(45)31(26)44)27(48-5)16-29(50-21)51-24-6-8-37(20-41)35(3)11-10-34(2)25(23-15-28(42)49-19-23)7-9-39(34,47)36(35,4)12-13-38(37,46)17-24/h15,20-22,24-27,29-33,40,43-47H,6-14,16-19H2,1-5H3/t21-,22+,24+,25-,26+,27-,29?,30+,31-,32-,33?,34-,35+,36-,37+,38+,39+/m1/s1
InChIKey
OBAGDHZPZLEISV-TXZACQIRSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(4R,6R)-4-methoxy-6-methyl-5-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-8,9,13-trimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

129
References

179
Patents

736.4034 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.41068 267.2
[M+Na]+ 759.39262 270.2
[M-H]- 735.39612 264.6
[M+NH4]+ 754.43722 267.7
[M+K]+ 775.36656 266.7
[M+H-H2O]+ 719.40066 256.2
[M+HCOO]- 781.40160 269.1
[M+CH3COO]- 795.41725 272.3
[M+Na-2H]- 757.37807 282.5
[M]+ 736.40285 266.9
[M]- 736.40395 266.9
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