CID 6543478

Arteannuin b

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C
InChI
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
InChIKey
QWQSMEDUZQDVLA-KPHNHPKPSA-N
Compound name
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

77
Patents

248.14125 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 155.9
[M+Na]+ 271.130468 166.0
[M-H]- 247.133974 164.2
[M+NH4]+ 266.175073 174.2
[M+K]+ 287.104408 164.8
[M+H-H2O]+ 231.138510 151.6
[M+HCOO]- 293.139451 167.6
[M+CH3COO]- 307.155101 168.1
[M+Na-2H]- 269.115916 160.8
[M]+ 248.14070142 158.0
[M]- 248.14179858 158.0
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