CID 467945

Boc-phe[chch2nh]phe-ile-phe-nh2

Structural Information

Molecular Formula
C39H53N5O5
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NCC[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H53N5O5/c1-6-27(2)34(37(47)43-32(35(40)45)25-29-18-12-8-13-19-29)44-36(46)33(26-30-20-14-9-15-21-30)41-23-22-31(24-28-16-10-7-11-17-28)42-38(48)49-39(3,4)5/h7-21,27,31-34,41H,6,22-26H2,1-5H3,(H2,40,45)(H,42,48)(H,43,47)(H,44,46)/t27-,31+,32-,33-,34?/m0/s1
InChIKey
LBQRENMVRLGGDI-FGIQEGEFSA-N
Compound name
tert-butyl N-[(2S)-4-[[(2S)-1-[[(3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.40466 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.41194 263.7
[M+Na]+ 694.39388 254.1
[M-H]- 670.39738 268.5
[M+NH4]+ 689.43848 259.1
[M+K]+ 710.36782 254.6
[M+H-H2O]+ 654.40192 251.5
[M+HCOO]- 716.40286 276.4
[M+CH3COO]- 730.41851 287.6
[M+Na-2H]- 692.37933 256.2
[M]+ 671.40411 262.0
[M]- 671.40521 262.0
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.