CID 5327463

Boc-ppe-leu-phe-nh2

Structural Information

Molecular Formula
C41H54N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C/C=C/C2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
InChIKey
INMQYOIMKNCOOR-KXUOSNPDSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

698.40436 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.41164 269.7
[M+Na]+ 721.39358 259.5
[M-H]- 697.39708 273.0
[M+NH4]+ 716.43818 263.5
[M+K]+ 737.36752 259.8
[M+H-H2O]+ 681.40162 258.1
[M+HCOO]- 743.40256 278.7
[M+CH3COO]- 757.41821 287.6
[M+Na-2H]- 719.37903 259.5
[M]+ 698.40381 267.6
[M]- 698.40491 267.6
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

patents stripe