CID 473106

Ahpba 42a

Structural Information

Molecular Formula
C32H40ClN7O6
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=NN(C4=CC=CC=C43)C)O)Cl
InChI
InChI=1S/C32H40ClN7O6/c1-32(2,3)37-29(44)24-15-19(33)17-40(24)31(46)27(42)21(14-18-10-6-5-7-11-18)35-28(43)22(16-25(34)41)36-30(45)26-20-12-8-9-13-23(20)39(4)38-26/h5-13,19,21-22,24,27,42H,14-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,21-,22-,24-,27-/m0/s1
InChIKey
IXYGCKAGSTXCJO-FYJOQDGYSA-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-[(1-methylindazole-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.2729 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.28018 246.3
[M+Na]+ 676.26212 243.6
[M-H]- 652.26562 252.2
[M+NH4]+ 671.30672 245.3
[M+K]+ 692.23606 243.1
[M+H-H2O]+ 636.27016 238.3
[M+HCOO]- 698.27110 252.6
[M+CH3COO]- 712.28675 276.1
[M+Na-2H]- 674.24757 244.1
[M]+ 653.27235 248.2
[M]- 653.27345 248.2
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

No patent data available for this compound.