CID 472311

Z-phe-psi.(chohch2nh)gly-ile-phe-ome

Structural Information

Molecular Formula
C36H46N4O7
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)CNCC([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C36H46N4O7/c1-4-25(2)33(34(43)38-30(35(44)46-3)21-27-16-10-6-11-17-27)40-32(42)23-37-22-31(41)29(20-26-14-8-5-9-15-26)39-36(45)47-24-28-18-12-7-13-19-28/h5-19,25,29-31,33,37,41H,4,20-24H2,1-3H3,(H,38,43)(H,39,45)(H,40,42)/t25-,29-,30-,31?,33?/m0/s1
InChIKey
NVAUBMVLVKXOHE-IMLDUOHBSA-N
Compound name
methyl (2S)-2-[[(3S)-2-[[2-[[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3367 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.34398 255.5
[M+Na]+ 669.32592 246.6
[M-H]- 645.32942 259.8
[M+NH4]+ 664.37052 251.4
[M+K]+ 685.29986 247.6
[M+H-H2O]+ 629.33396 242.9
[M+HCOO]- 691.33490 269.2
[M+CH3COO]- 705.35055 276.6
[M+Na-2H]- 667.31137 248.1
[M]+ 646.33615 255.7
[M]- 646.33725 255.7
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.