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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 186.6
[M+Na]+ 447.16256 193.7
[M-H]- 423.16606 190.9
[M+NH4]+ 442.20716 205.5
[M+K]+ 463.13650 193.7
[M+H-H2O]+ 407.17060 186.1
[M+HCOO]- 469.17154 202.7
[M+CH3COO]- 483.18719 227.4
[M+Na-2H]- 445.14801 182.6
[M]+ 424.17279 196.2
[M]- 424.17389 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.