CID 11054473

Pentalenolactone e(1-)

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)O)C
InChI
InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/t9-,11+,15-/m1/s1
InChIKey
VDWJABPVVAYLBS-BPYAMOTFSA-N
Compound name
(4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

262.1205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 157.7
[M+Na]+ 285.10972 166.0
[M+NH4]+ 280.15432 167.8
[M+K]+ 301.08366 161.9
[M-H]- 261.11322 159.0
[M+Na-2H]- 283.09517 160.0
[M]+ 262.11995 159.2
[M]- 262.12105 159.2
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