CID 90658435

Neopentalenolactone f

Structural Information

Molecular Formula

C₁₅H₁₈O₅

SMILES

CC1(CC2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)OC(=O)C3)C(=O)O)C

InChI

InChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/t8?,10-,14+,15+/m0/s1

InChIKey

YWHKSSBMSXJUIW-RCVHVDPASA-N

Compound name

(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 278.11542 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.122696	158.0
[M+Na]+	301.104638	168.6
[M-H]-	277.108144	166.9
[M+NH4]+	296.149243	177.2
[M+K]+	317.078578	168.2
[M+H-H2O]+	261.112680	156.7
[M+HCOO]-	323.113621	171.0
[M+CH3COO]-	337.129271	170.6
[M+Na-2H]-	299.090086	162.8
[M]+	278.11487142	163.0
[M]-	278.11596858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.