CID 356035

Nsc611071

Structural Information

Molecular Formula
C18H22O10
SMILES
CC12C(C(=O)C(C1(C(C(=O)C2C(=O)OC)C(=O)OC)C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H22O10/c1-17-7(13(21)25-3)11(19)9(15(23)27-5)18(17,2)10(16(24)28-6)12(20)8(17)14(22)26-4/h7-10H,1-6H3
InChIKey
HRMSHTCEPBXNME-UHFFFAOYSA-N
Compound name
tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1213 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12858 174.7
[M+Na]+ 421.11052 182.8
[M-H]- 397.11402 179.5
[M+NH4]+ 416.15512 194.6
[M+K]+ 437.08446 184.2
[M+H-H2O]+ 381.11856 174.6
[M+HCOO]- 443.11950 192.0
[M+CH3COO]- 457.13515 221.1
[M+Na-2H]- 419.09597 172.7
[M]+ 398.12075 184.8
[M]- 398.12185 184.8
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.