CID 471550

3-[n-(5-butylpyridinyl-2-carbonyl)-l-asparaginyl]amino-2-hydroxy-4-phenylbutanoyl-l-proline tert-butyl ester, (2s,3s)-

Structural Information

Molecular Formula
C33H45N5O7
SMILES
CCCCC1=CN=C(C=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H45N5O7/c1-5-6-11-22-15-16-23(35-20-22)29(41)37-25(19-27(34)39)30(42)36-24(18-21-12-8-7-9-13-21)28(40)31(43)38-17-10-14-26(38)32(44)45-33(2,3)4/h7-9,12-13,15-16,20,24-26,28,40H,5-6,10-11,14,17-19H2,1-4H3,(H2,34,39)(H,36,42)(H,37,41)/t24-,25-,26-,28-/m0/s1
InChIKey
FJUFWYFNZSUFPG-OBXRUURASA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-[(5-butylpyridine-2-carbonyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.3319 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.33918 245.0
[M+Na]+ 646.32112 238.8
[M-H]- 622.32462 248.3
[M+NH4]+ 641.36572 242.1
[M+K]+ 662.29506 239.3
[M+H-H2O]+ 606.32916 234.7
[M+HCOO]- 668.33010 253.6
[M+CH3COO]- 682.34575 270.1
[M+Na-2H]- 644.30657 236.2
[M]+ 623.33135 243.7
[M]- 623.33245 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

literature stripe

Patent stripe

No patent data available for this compound.