CID 16077072

Dmpoa-phe-[.psi.]-pro-nh-dmpoa

Structural Information

Molecular Formula
C35H43N3O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCC[C@H]3C(=O)NC(=O)COC4=C(C=CC=C4C)C)O
InChI
InChI=1S/C35H43N3O6/c1-23-11-8-12-24(2)33(23)43-21-31(40)36-28(19-27-15-6-5-7-16-27)30(39)20-38-18-10-17-29(38)35(42)37-32(41)22-44-34-25(3)13-9-14-26(34)4/h5-9,11-16,28-30,39H,10,17-22H2,1-4H3,(H,36,40)(H,37,41,42)/t28-,29-,30+/m0/s1
InChIKey
KGPPBGCINZQFQN-OIFRRMEBSA-N
Compound name
(2S)-N-[2-(2,6-dimethylphenoxy)acetyl]-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.3152 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32248 246.9
[M+Na]+ 624.30442 244.3
[M-H]- 600.30792 255.4
[M+NH4]+ 619.34902 247.0
[M+K]+ 640.27836 241.6
[M+H-H2O]+ 584.31246 235.0
[M+HCOO]- 646.31340 260.2
[M+CH3COO]- 660.32905 265.7
[M+Na-2H]- 622.28987 237.5
[M]+ 601.31465 248.1
[M]- 601.31575 248.1
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.