CID 13995417

Blennin d

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1C=C2C(COC2=O)C(C3C1(CC(C3)(C)C)O)O
InChI
InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3
InChIKey
VQGAZALZDFKYPA-UHFFFAOYSA-N
Compound name
5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

266.1518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 158.7
[M+Na]+ 289.14102 166.2
[M-H]- 265.14452 163.8
[M+NH4]+ 284.18562 181.2
[M+K]+ 305.11496 164.7
[M+H-H2O]+ 249.14906 156.6
[M+HCOO]- 311.15000 172.8
[M+CH3COO]- 325.16565 195.0
[M+Na-2H]- 287.12647 160.2
[M]+ 266.15125 155.4
[M]- 266.15235 155.4
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.