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

literature stripe

Patent stripe

patents stripe