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

literature stripe

Patent stripe

patents stripe