CID 464210

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

Structural Information

Molecular Formula
C32H38N6O7
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=NC4=CC=CC=C4N=C3)O
InChI
InChI=1S/C32H38N6O7/c1-32(2,3)45-31(44)25-14-9-15-38(25)30(43)27(40)22(16-19-10-5-4-6-11-19)36-28(41)23(17-26(33)39)37-29(42)24-18-34-20-12-7-8-13-21(20)35-24/h4-8,10-13,18,22-23,25,27,40H,9,14-17H2,1-3H3,(H2,33,39)(H,36,41)(H,37,42)/t22-,23-,25-,27-/m0/s1
InChIKey
WDCGYRPWIVARRQ-QNWDWTFCSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

618.2802 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.28748 235.8
[M+Na]+ 641.26942 230.6
[M-H]- 617.27292 239.3
[M+NH4]+ 636.31402 232.3
[M+K]+ 657.24336 231.2
[M+H-H2O]+ 601.27746 225.6
[M+HCOO]- 663.27840 242.9
[M+CH3COO]- 677.29405 268.2
[M+Na-2H]- 639.25487 231.7
[M]+ 618.27965 233.6
[M]- 618.28075 233.6
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.