CID 1512536

150407-69-5

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CC(C)(C)OC(=O)N1CCN([C@@H](C1)C(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKey
MKXMXZZARNRMMQ-AWEZNQCLSA-N
Compound name
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

364.16342 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.17070 184.2
[M+Na]+ 387.15264 187.5
[M-H]- 363.15614 186.0
[M+NH4]+ 382.19724 192.8
[M+K]+ 403.12658 186.4
[M+H-H2O]+ 347.16068 175.5
[M+HCOO]- 409.16162 196.1
[M+CH3COO]- 423.17727 210.3
[M+Na-2H]- 385.13809 183.8
[M]+ 364.16287 184.3
[M]- 364.16397 184.3
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

patents stripe