CID 177800243

2-{1'-[(tert-butoxy)carbonyl]-3-(methoxycarbonyl)-[1,3'-biazetidin]-3'-yl}acetic acid

Structural Information

Molecular Formula
C15H24N2O6
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC(=O)O)N2CC(C2)C(=O)OC
InChI
InChI=1S/C15H24N2O6/c1-14(2,3)23-13(21)16-8-15(9-16,5-11(18)19)17-6-10(7-17)12(20)22-4/h10H,5-9H2,1-4H3,(H,18,19)
InChIKey
MFLQCNWOKLPYNX-UHFFFAOYSA-N
Compound name
2-[3-(3-methoxycarbonylazetidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16342 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.170696 177.5
[M+Na]+ 351.152638 178.1
[M-H]- 327.156144 178.9
[M+NH4]+ 346.197243 176.7
[M+K]+ 367.126578 184.4
[M+H-H2O]+ 311.160680 161.8
[M+HCOO]- 373.161621 186.9
[M+CH3COO]- 387.177271 214.7
[M+Na-2H]- 349.138086 175.6
[M]+ 328.16287142 195.4
[M]- 328.16396858 195.4
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.