CID 5901827

Elaterinide

Structural Information

Molecular Formula
C38H54O13
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
InChI
InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+
InChIKey
QKEJRKXVLGOJMB-OUKQBFOZSA-N
Compound name
[(E)-6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

77
Patents

718.35645 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.36373 247.1
[M+Na]+ 741.34567 252.2
[M-H]- 717.34917 246.7
[M+NH4]+ 736.39027 248.9
[M+K]+ 757.31961 241.6
[M+H-H2O]+ 701.35371 235.1
[M+HCOO]- 763.35465 250.7
[M+CH3COO]- 777.37030 280.0
[M+Na-2H]- 739.33112 267.2
[M]+ 718.35590 253.5
[M]- 718.35700 253.5
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.