CID 471551

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

Structural Information

Molecular Formula
C34H40N4O7
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=C4C=C3)O
InChI
InChI=1S/C34H40N4O7/c1-34(2,3)45-33(44)27-14-9-17-38(27)32(43)29(40)25(18-21-10-5-4-6-11-21)36-31(42)26(20-28(35)39)37-30(41)24-16-15-22-12-7-8-13-23(22)19-24/h4-8,10-13,15-16,19,25-27,29,40H,9,14,17-18,20H2,1-3H3,(H2,35,39)(H,36,42)(H,37,41)/t25-,26-,27-,29-/m0/s1
InChIKey
PIRKYWCQLYUGGA-QFVIIZQESA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-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

616.2897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.29698 240.6
[M+Na]+ 639.27892 234.7
[M-H]- 615.28242 245.6
[M+NH4]+ 634.32352 239.7
[M+K]+ 655.25286 235.3
[M+H-H2O]+ 599.28696 231.2
[M+HCOO]- 661.28790 249.3
[M+CH3COO]- 675.30355 268.6
[M+Na-2H]- 637.26437 234.2
[M]+ 616.28915 237.9
[M]- 616.29025 237.9
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.