CID 5479252

Boc-ch2ph-leu-nh(ch2)2-ph

Structural Information

Molecular Formula
C38H51N3O5
SMILES
CC(C)C[C@@H](C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C38H51N3O5/c1-27(2)23-33(36(44)39-22-21-28-15-9-6-10-16-28)40-35(43)31(24-29-17-11-7-12-18-29)26-34(42)32(25-30-19-13-8-14-20-30)41-37(45)46-38(3,4)5/h6-20,27,31-34,42H,21-26H2,1-5H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32+,33+,34+/m1/s1
InChIKey
DWSUULFDMUNPJU-WNQXLSPZSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

629.3829 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.39018 256.7
[M+Na]+ 652.37212 248.9
[M-H]- 628.37562 261.0
[M+NH4]+ 647.41672 254.2
[M+K]+ 668.34606 247.6
[M+H-H2O]+ 612.38016 245.1
[M+HCOO]- 674.38110 267.7
[M+CH3COO]- 688.39675 272.7
[M+Na-2H]- 650.35757 249.4
[M]+ 629.38235 256.5
[M]- 629.38345 256.5
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.