CID 3064690

105315-50-2

Structural Information

Molecular Formula
C22H21NO8
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)C(=O)C(=O)OC3=CC=C(C=C3)C(=O)OC)C
InChI
InChI=1S/C22H21NO8/c1-22(2)12-14-6-5-7-16(17(14)31-22)30-21(27)23(3)18(24)20(26)29-15-10-8-13(9-11-15)19(25)28-4/h5-11H,12H2,1-4H3
InChIKey
AKMCKOGBJRQCKW-UHFFFAOYSA-N
Compound name
methyl 4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]-2-oxoacetyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1267 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13398 196.7
[M+Na]+ 450.11592 202.1
[M-H]- 426.11942 206.4
[M+NH4]+ 445.16052 209.7
[M+K]+ 466.08986 204.4
[M+H-H2O]+ 410.12396 189.7
[M+HCOO]- 472.12490 216.2
[M+CH3COO]- 486.14055 229.1
[M+Na-2H]- 448.10137 196.6
[M]+ 427.12615 205.2
[M]- 427.12725 205.2
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.