CID 462738

1-piperaz-coo(bz), furan urethane deriv.

Structural Information

Molecular Formula
C32H44N4O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCOC3)O)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C32H44N4O7/c1-32(2,3)34-29(38)27-19-36(31(40)42-21-24-12-8-5-9-13-24)16-15-35(27)20-28(37)26(18-23-10-6-4-7-11-23)33-30(39)43-25-14-17-41-22-25/h4-13,25-28,37H,14-22H2,1-3H3,(H,33,39)(H,34,38)/t25?,26-,27-,28+/m0/s1
InChIKey
IHPYACRQPFUMAM-KZSDCHHKSA-N
Compound name
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2R,3S)-2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.321 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32828 238.3
[M+Na]+ 619.31022 232.2
[M-H]- 595.31372 244.9
[M+NH4]+ 614.35482 235.3
[M+K]+ 635.28416 232.5
[M+H-H2O]+ 579.31826 226.9
[M+HCOO]- 641.31920 245.1
[M+CH3COO]- 655.33485 258.5
[M+Na-2H]- 617.29567 232.7
[M]+ 596.32045 235.1
[M]- 596.32155 235.1
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.