CID 471556

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

Structural Information

Molecular Formula
C32H38N4O8
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=CC4=CC=CC=C4O3)O
InChI
InChI=1S/C32H38N4O8/c1-32(2,3)44-31(42)23-13-9-15-36(23)30(41)27(38)21(16-19-10-5-4-6-11-19)34-28(39)22(18-26(33)37)35-29(40)25-17-20-12-7-8-14-24(20)43-25/h4-8,10-12,14,17,21-23,27,38H,9,13,15-16,18H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)/t21-,22-,23-,27-/m0/s1
InChIKey
GYEHZGCNNXDUKE-FAWUNYRSSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(1-benzofuran-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.269 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.27628 239.5
[M+Na]+ 629.25822 234.9
[M-H]- 605.26172 246.8
[M+NH4]+ 624.30282 239.8
[M+K]+ 645.23216 237.5
[M+H-H2O]+ 589.26626 231.5
[M+HCOO]- 651.26720 250.4
[M+CH3COO]- 665.28285 265.1
[M+Na-2H]- 627.24367 233.2
[M]+ 606.26845 240.4
[M]- 606.26955 240.4
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.