CID 471549

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

Structural Information

Molecular Formula
C29H37N5O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC=CC=N3)O
InChI
InChI=1S/C29H37N5O7/c1-29(2,3)41-28(40)22-13-9-15-34(22)27(39)24(36)20(16-18-10-5-4-6-11-18)32-26(38)21(17-23(30)35)33-25(37)19-12-7-8-14-31-19/h4-8,10-12,14,20-22,24,36H,9,13,15-17H2,1-3H3,(H2,30,35)(H,32,38)(H,33,37)/t20-,21-,22-,24-/m0/s1
InChIKey
BUOBBBTUTXDDMD-CDNNERCOSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(pyridine-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.2693 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27658 228.1
[M+Na]+ 590.25852 222.9
[M-H]- 566.26202 231.9
[M+NH4]+ 585.30312 227.3
[M+K]+ 606.23246 223.9
[M+H-H2O]+ 550.26656 218.2
[M+HCOO]- 612.26750 238.1
[M+CH3COO]- 626.28315 257.7
[M+Na-2H]- 588.24397 221.8
[M]+ 567.26875 225.2
[M]- 567.26985 225.2
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.