CID 11414087

Echinocidin b

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@]12C[C@H]([C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)CO)O)O
InChI
InChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKey
XEIBLVWXVKKEQP-IUBWNAFWSA-N
Compound name
(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 159.2
[M+Na]+ 275.16177 163.3
[M+NH4]+ 270.20637 167.3
[M+K]+ 291.13571 156.6
[M-H]- 251.16527 156.4
[M+Na-2H]- 273.14722 160.6
[M]+ 252.17200 158.1
[M]- 252.17310 158.1
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

No patent data available for this compound.