CID 494891

Nsc634705

Structural Information

Molecular Formula

C₂₁H₂₈O₉

SMILES

CCCC12C(C(=C)C(C1(C(C(=O)C2C(=O)OC)C(=O)OC)C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H28O9/c1-8-9-21-12(17(24)28-5)10(2)11(16(23)27-4)20(21,3)13(18(25)29-6)15(22)14(21)19(26)30-7/h11-14H,2,8-9H2,1,3-7H3

InChIKey

SNOJPDLRQCDWNT-UHFFFAOYSA-N

Compound name

tetramethyl 3a-methyl-2-methylidene-5-oxo-6a-propyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 424.17334 Da
Monoisotopic Mass: 2.2
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]+	425.180616	186.6
[M+Na]+	447.162558	193.7
[M-H]-	423.166064	190.9
[M+NH4]+	442.207163	205.5
[M+K]+	463.136498	193.7
[M+H-H2O]+	407.170600	186.1
[M+HCOO]-	469.171541	202.7
[M+CH3COO]-	483.187191	227.4
[M+Na-2H]-	445.148006	182.6
[M]+	424.17279142	196.2
[M]-	424.17388858	196.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.