CID 473294

Boc-f.psi.[ch2nh]fef-nh2

Structural Information

Molecular Formula
C37H47N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C37H47N5O7/c1-37(2,3)49-36(48)40-28(21-25-13-7-4-8-14-25)24-39-31(23-27-17-11-6-12-18-27)35(47)41-29(19-20-32(43)44)34(46)42-30(33(38)45)22-26-15-9-5-10-16-26/h4-18,28-31,39H,19-24H2,1-3H3,(H2,38,45)(H,40,48)(H,41,47)(H,42,46)(H,43,44)/t28-,29-,30-,31-/m0/s1
InChIKey
HOMAYJRVPBXGJQ-ORYMTKCHSA-N
Compound name
(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.34753 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35481 256.9
[M+Na]+ 696.33675 247.4
[M-H]- 672.34025 260.9
[M+NH4]+ 691.38135 251.3
[M+K]+ 712.31069 249.2
[M+H-H2O]+ 656.34479 245.0
[M+HCOO]- 718.34573 269.4
[M+CH3COO]- 732.36138 284.2
[M+Na-2H]- 694.32220 250.9
[M]+ 673.34698 254.8
[M]- 673.34808 254.8
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.