CID 540389

Blennin b

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=C2CC(CC2C(C3=C(C1)C(=O)OC3O)O)(C)C
InChI
InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3
InChIKey
SEYJJRRZTHFAPX-UHFFFAOYSA-N
Compound name
1,9-dihydroxy-5,7,7-trimethyl-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

264.13617 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 157.9
[M+Na]+ 287.125388 166.1
[M-H]- 263.128894 163.6
[M+NH4]+ 282.169993 179.1
[M+K]+ 303.099328 165.5
[M+H-H2O]+ 247.133430 156.0
[M+HCOO]- 309.134371 173.6
[M+CH3COO]- 323.150021 196.1
[M+Na-2H]- 285.110836 158.6
[M]+ 264.13562142 156.1
[M]- 264.13671858 156.1
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.