CID 473105

Ahpba 41a

Structural Information

Molecular Formula
C33H41ClN6O6
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=CN(C4=CC=CC=C43)C)O)Cl
InChI
InChI=1S/C33H41ClN6O6/c1-33(2,3)38-31(45)26-15-20(34)17-40(26)32(46)28(42)23(14-19-10-6-5-7-11-19)36-30(44)24(16-27(35)41)37-29(43)22-18-39(4)25-13-9-8-12-21(22)25/h5-13,18,20,23-24,26,28,42H,14-17H2,1-4H3,(H2,35,41)(H,36,44)(H,37,43)(H,38,45)/t20-,23-,24-,26-,28-/m0/s1
InChIKey
SWZTYQLPXDYCAL-ZFCMMZHDSA-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-methylindole-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2776 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.28488 249.3
[M+Na]+ 675.26682 246.3
[M-H]- 651.27032 255.9
[M+NH4]+ 670.31142 249.5
[M+K]+ 691.24076 245.7
[M+H-H2O]+ 635.27486 241.7
[M+HCOO]- 697.27580 256.4
[M+CH3COO]- 711.29145 276.3
[M+Na-2H]- 673.25227 241.7
[M]+ 652.27705 251.0
[M]- 652.27815 251.0
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.