CID 58887460

868540-16-3

Structural Information

Molecular Formula
C31H42N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)CN3CCOCC3
InChI
InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1
InChIKey
MIVQDKORYUSPTQ-QKDODKLFSA-N
Compound name
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

566.3104 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31768 234.8
[M+Na]+ 589.29962 237.2
[M+NH4]+ 584.34422 234.8
[M+K]+ 605.27356 235.9
[M-H]- 565.30312 237.4
[M+Na-2H]- 587.28507 235.9
[M]+ 566.30985 234.8
[M]- 566.31095 234.8
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