CID 44119422

834884-90-1

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-7-10-19(12-13-20)15(16(21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
InChIKey
KRXIEAOYUVMROX-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18927 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.196546 174.5
[M+Na]+ 357.178488 175.7
[M-H]- 333.181994 177.2
[M+NH4]+ 352.223093 183.6
[M+K]+ 373.152428 179.0
[M+H-H2O]+ 317.186530 166.0
[M+HCOO]- 379.187471 185.8
[M+CH3COO]- 393.203121 206.9
[M+Na-2H]- 355.163936 174.4
[M]+ 334.18872142 169.3
[M]- 334.18981858 169.3
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.