CID 468046

Boc-phe[ch(oh)ch2nh]phe-ile-phe-nh2

Structural Information

Molecular Formula
C39H53N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H53N5O6/c1-6-26(2)34(37(48)42-31(35(40)46)23-28-18-12-8-13-19-28)44-36(47)32(24-29-20-14-9-15-21-29)41-25-33(45)30(22-27-16-10-7-11-17-27)43-38(49)50-39(3,4)5/h7-21,26,30-34,41,45H,6,22-25H2,1-5H3,(H2,40,46)(H,42,48)(H,43,49)(H,44,47)/t26-,30-,31-,32-,33-,34-/m0/s1
InChIKey
BQJSVRVWTMPTJA-PRKMUNIXSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[[(2S)-1-[[(2S,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]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.3996 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40688 263.6
[M+Na]+ 710.38882 253.1
[M-H]- 686.39232 267.2
[M+NH4]+ 705.43342 257.7
[M+K]+ 726.36276 255.1
[M+H-H2O]+ 670.39686 252.0
[M+HCOO]- 732.39780 274.2
[M+CH3COO]- 746.41345 288.7
[M+Na-2H]- 708.37427 255.4
[M]+ 687.39905 261.0
[M]- 687.40015 261.0
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.