CID 3053814

Isonipecotic acid, 3,5-bis(morpholinomethyl)-1-(isobutyl)-4-phenyl-, ethyl ester, oxalate

Structural Information

Molecular Formula
C28H45N3O4
SMILES
CCOC(=O)C1(C(CN(CC1CN2CCOCC2)CC(C)C)CN3CCOCC3)C4=CC=CC=C4
InChI
InChI=1S/C28H45N3O4/c1-4-35-27(32)28(24-8-6-5-7-9-24)25(19-29-10-14-33-15-11-29)21-31(18-23(2)3)22-26(28)20-30-12-16-34-17-13-30/h5-9,23,25-26H,4,10-22H2,1-3H3
InChIKey
BXLVFZCDLZNNNF-UHFFFAOYSA-N
Compound name
ethyl 1-(2-methylpropyl)-3,5-bis(morpholin-4-ylmethyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.341 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.34828 226.1
[M+Na]+ 510.33022 223.1
[M-H]- 486.33372 231.6
[M+NH4]+ 505.37482 226.4
[M+K]+ 526.30416 221.6
[M+H-H2O]+ 470.33826 211.7
[M+HCOO]- 532.33920 228.0
[M+CH3COO]- 546.35485 238.8
[M+Na-2H]- 508.31567 220.0
[M]+ 487.34045 219.2
[M]- 487.34155 219.2
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.