CID 58887448

868540-15-2

Structural Information

Molecular Formula
C37H47N3O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1
InChIKey
AKIABKDAWVWIHO-CPCREDONSA-N
Compound name
benzyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

629.3465 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.35378 251.5
[M+Na]+ 652.33572 255.5
[M+NH4]+ 647.38032 251.9
[M+K]+ 668.30966 252.6
[M-H]- 628.33922 253.9
[M+Na-2H]- 650.32117 255.3
[M]+ 629.34595 252.0
[M]- 629.34705 252.0
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

patents stripe