CID 471552

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

Structural Information

Molecular Formula
C33H40N4O8S
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)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H40N4O8S/c1-33(2,3)45-32(42)27-14-9-17-37(27)31(41)29(39)25(18-21-10-5-4-6-11-21)35-30(40)26(20-28(34)38)36-46(43,44)24-16-15-22-12-7-8-13-23(22)19-24/h4-8,10-13,15-16,19,25-27,29,36,39H,9,14,17-18,20H2,1-3H3,(H2,34,38)(H,35,40)/t25-,26-,27-,29-/m0/s1
InChIKey
ALPMQXZOQNCZMQ-QFVIIZQESA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2567 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.26398 243.2
[M+Na]+ 675.24592 237.5
[M-H]- 651.24942 247.7
[M+NH4]+ 670.29052 241.3
[M+K]+ 691.21986 238.2
[M+H-H2O]+ 635.25396 235.2
[M+HCOO]- 697.25490 247.2
[M+CH3COO]- 711.27055 270.6
[M+Na-2H]- 673.23137 241.4
[M]+ 652.25615 243.6
[M]- 652.25725 243.6
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.