CID 52944698

Peruvin

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@]1(CCC3=O)O)C)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15+/m0/s1
InChIKey
JPWMRQZYTCWJHW-SAPLOEGBSA-N
Compound name
(3aR,5S,5aR,8aS,9aR)-5a-hydroxy-5,8a-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

264.13617 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 157.1
[M+Na]+ 287.125388 164.6
[M-H]- 263.128894 163.1
[M+NH4]+ 282.169993 180.1
[M+K]+ 303.099328 162.7
[M+H-H2O]+ 247.133430 155.0
[M+HCOO]- 309.134371 171.6
[M+CH3COO]- 323.150021 196.2
[M+Na-2H]- 285.110836 158.2
[M]+ 264.13562142 152.8
[M]- 264.13671858 152.8
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