CID 473108

Ahpba 44a

Structural Information

Molecular Formula
C33H40ClN5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=C(O3)C(=CC=C4)OC)O)Cl
InChI
InChI=1S/C33H40ClN5O8/c1-33(2,3)38-30(43)23-15-20(34)17-39(23)32(45)27(41)21(13-18-9-6-5-7-10-18)36-29(42)22(16-26(35)40)37-31(44)25-14-19-11-8-12-24(46-4)28(19)47-25/h5-12,14,20-23,27,41H,13,15-17H2,1-4H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/t20-,21-,22-,23-,27-/m0/s1
InChIKey
RXWUXMUEFUGYFA-DIEJLHDWSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(7-methoxy-1-benzofuran-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

669.25653 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.26381 235.1
[M+Na]+ 692.24575 239.9
[M-H]- 668.24925 238.9
[M+NH4]+ 687.29035 239.5
[M+K]+ 708.21969 239.0
[M+H-H2O]+ 652.25379 247.2
[M+HCOO]- 714.25473 240.9
[M+CH3COO]- 728.27038 279.1
[M+Na-2H]- 690.23120 258.5
[M]+ 669.25598 269.2
[M]- 669.25708 269.2
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.