CID 5271848

2-[[(2s,4r)-4-benzyloxy-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

Structural Information

Molecular Formula
C31H42N6O7
SMILES
CCC(C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H42N6O7/c1-6-22(31(42)43)34-28(39)24-14-21(44-17-20-10-8-7-9-11-20)16-37(24)30(41)26(19(4)5)36-29(40)25(18(2)3)35-27(38)23-15-32-12-13-33-23/h7-13,15,18-19,21-22,24-26H,6,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,40)(H,42,43)/t21-,22?,24+,25-,26-/m1/s1
InChIKey
KCZSRYGAPXODHR-RSVKNQBZSA-N
Compound name
2-[[(2S,4R)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3115 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 238.4
[M+Na]+ 633.30072 232.3
[M-H]- 609.30422 241.6
[M+NH4]+ 628.34532 234.8
[M+K]+ 649.27466 233.8
[M+H-H2O]+ 593.30876 227.7
[M+HCOO]- 655.30970 246.9
[M+CH3COO]- 669.32535 269.4
[M+Na-2H]- 631.28617 228.7
[M]+ 610.31095 237.6
[M]- 610.31205 237.6
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.