CID 71455802

Chembl2204615

Structural Information

Molecular Formula
C27H43N3O7
SMILES
CC(C)[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H43N3O7/c1-18(2)21(23(32)36-26(3,4)5)30-22(31)20(29-25(34)37-27(6,7)8)15-12-16-28-24(33)35-17-19-13-10-9-11-14-19/h9-11,13-14,18,20-21H,12,15-17H2,1-8H3,(H,28,33)(H,29,34)(H,30,31)/t20-,21-/m0/s1
InChIKey
FNEDPBHDLAPXNV-SFTDATJTSA-N
Compound name
tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.3101 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.31738 215.1
[M+Na]+ 544.29932 229.6
[M-H]- 520.30282 226.8
[M+NH4]+ 539.34392 228.6
[M+K]+ 560.27326 224.1
[M+H-H2O]+ 504.30736 219.1
[M+HCOO]- 566.30830 216.7
[M+CH3COO]- 580.32395 252.7
[M+Na-2H]- 542.28477 208.7
[M]+ 521.30955 213.0
[M]- 521.31065 213.0
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.