CID 473136

Ahpba 39a

Structural Information

Molecular Formula
C32H38ClFN6O6
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(N3)C=CC(=C4)F)O)Cl
InChI
InChI=1S/C32H38ClFN6O6/c1-32(2,3)39-30(45)25-14-19(33)16-40(25)31(46)27(42)22(11-17-7-5-4-6-8-17)37-29(44)24(15-26(35)41)38-28(43)23-13-18-12-20(34)9-10-21(18)36-23/h4-10,12-13,19,22,24-25,27,36,42H,11,14-16H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t19-,22-,24-,25-,27-/m0/s1
InChIKey
PJGOMZWOYHREKC-KADIJYHYSA-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-[(5-fluoro-1H-indole-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.25256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.25984 245.9
[M+Na]+ 679.24178 243.0
[M-H]- 655.24528 250.1
[M+NH4]+ 674.28638 245.3
[M+K]+ 695.21572 241.6
[M+H-H2O]+ 639.24982 238.0
[M+HCOO]- 701.25076 251.0
[M+CH3COO]- 715.26641 274.4
[M+Na-2H]- 677.22723 249.1
[M]+ 656.25201 244.8
[M]- 656.25311 244.8
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

No patent data available for this compound.