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

1
Patents

252.17255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 162.1
[M+Na]+ 275.161768 169.7
[M-H]- 251.165274 164.2
[M+NH4]+ 270.206373 181.2
[M+K]+ 291.135708 167.5
[M+H-H2O]+ 235.169810 156.2
[M+HCOO]- 297.170751 174.8
[M+CH3COO]- 311.186401 193.4
[M+Na-2H]- 273.147216 165.5
[M]+ 252.17200142 169.5
[M]- 252.17309858 169.5
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

patents stripe