CID 469371

(n-t-butyloxycarbonylphenylnorstatinyl)-phenylalanyl-leucine ethyl ester

Structural Information

Molecular Formula
C32H45N3O7
SMILES
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H45N3O7/c1-7-41-30(39)26(18-21(2)3)34-28(37)25(20-23-16-12-9-13-17-23)33-29(38)27(36)24(19-22-14-10-8-11-15-22)35-31(40)42-32(4,5)6/h8-17,21,24-27,36H,7,18-20H2,1-6H3,(H,33,38)(H,34,37)(H,35,40)/t24-,25-,26-,27-/m0/s1
InChIKey
CPZANUXVUOUONT-FWEHEUNISA-N
Compound name
ethyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.32574 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.33302 242.8
[M+Na]+ 606.31496 236.6
[M-H]- 582.31846 245.0
[M+NH4]+ 601.35956 231.6
[M+K]+ 622.28890 238.3
[M+H-H2O]+ 566.32300 232.9
[M+HCOO]- 628.32394 216.5
[M+CH3COO]- 642.33959 263.7
[M+Na-2H]- 604.30041 235.0
[M]+ 583.32519 244.8
[M]- 583.32629 244.8
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.