CID 71481187

Abp-700

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C[C@H](C1=CC=CC=C1)N2C=NC=C2C(=O)OC3(CC3)C(=O)OC
InChI
InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
InChIKey
DRAFVCKNYNQOKR-GFCCVEGCSA-N
Compound name
(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

801
Patents

314.12665 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 175.0
[M+Na]+ 337.11587 183.1
[M-H]- 313.11937 182.8
[M+NH4]+ 332.16047 185.2
[M+K]+ 353.08981 180.5
[M+H-H2O]+ 297.12391 167.1
[M+HCOO]- 359.12485 195.0
[M+CH3COO]- 373.14050 205.5
[M+Na-2H]- 335.10132 176.1
[M]+ 314.12610 180.9
[M]- 314.12720 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe