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
1
Annotation Hits

129
References

240
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.