CID 501861

5isoquinoline-o-ch2-co-val-(2s,3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C35H45N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C35H45N5O6/c1-22(2)30(38-29(41)21-46-28-15-9-13-24-20-36-17-16-25(24)28)33(44)37-26(19-23-11-7-6-8-12-23)31(42)34(45)40-18-10-14-27(40)32(43)39-35(3,4)5/h6-9,11-13,15-17,20,22,26-27,30-31,42H,10,14,18-19,21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31-/m0/s1
InChIKey
BAMGEARUDKGNFX-FXZOGHEHSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

631.337 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34428 245.2
[M+Na]+ 654.32622 238.9
[M-H]- 630.32972 249.5
[M+NH4]+ 649.37082 243.0
[M+K]+ 670.30016 239.0
[M+H-H2O]+ 614.33426 235.1
[M+HCOO]- 676.33520 252.8
[M+CH3COO]- 690.35085 272.4
[M+Na-2H]- 652.31167 239.6
[M]+ 631.33645 243.7
[M]- 631.33755 243.7
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.