CID 327566

77557-55-2

Structural Information

Molecular Formula
C18H24N2O7
SMILES
CCOC(=O)C1CCN(C2=C(C1=O)C(=CN2C)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C18H24N2O7/c1-5-25-16(22)11-8-9-20(18(24)27-7-3)15-13(14(11)21)12(10-19(15)4)17(23)26-6-2/h10-11H,5-9H2,1-4H3
InChIKey
XGLGRPXTVFKPSY-UHFFFAOYSA-N
Compound name
triethyl 1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[2,3-b]azepine-3,5,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.15836 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16564 180.6
[M+Na]+ 403.14758 186.1
[M-H]- 379.15108 184.1
[M+NH4]+ 398.19218 192.3
[M+K]+ 419.12152 190.1
[M+H-H2O]+ 363.15562 173.4
[M+HCOO]- 425.15656 196.1
[M+CH3COO]- 439.17221 218.8
[M+Na-2H]- 401.13303 177.5
[M]+ 380.15781 185.1
[M]- 380.15891 185.1
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.