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]+ 335.19655 174.5
[M+Na]+ 357.17849 175.7
[M-H]- 333.18199 177.2
[M+NH4]+ 352.22309 183.6
[M+K]+ 373.15243 179.0
[M+H-H2O]+ 317.18653 166.0
[M+HCOO]- 379.18747 185.8
[M+CH3COO]- 393.20312 206.9
[M+Na-2H]- 355.16394 174.4
[M]+ 334.18872 169.3
[M]- 334.18982 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.