CID 16077074

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

Structural Information

Molecular Formula
C33H39N3O6
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=CC=CC=C4)O
InChI
InChI=1S/C33H39N3O6/c1-23-11-9-12-24(2)32(23)42-22-30(38)34-27(19-25-13-5-3-6-14-25)29(37)20-36-18-10-17-28(36)33(40)35-31(39)21-41-26-15-7-4-8-16-26/h3-9,11-16,27-29,37H,10,17-22H2,1-2H3,(H,34,38)(H,35,39,40)/t27-,28-,29+/m0/s1
InChIKey
RUQINRLCHORERV-YTCPBCGMSA-N
Compound name
(2S)-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2839 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.29118 237.3
[M+Na]+ 596.27312 233.8
[M-H]- 572.27662 245.3
[M+NH4]+ 591.31772 237.9
[M+K]+ 612.24706 231.1
[M+H-H2O]+ 556.28116 225.2
[M+HCOO]- 618.28210 251.3
[M+CH3COO]- 632.29775 257.4
[M+Na-2H]- 594.25857 230.3
[M]+ 573.28335 236.8
[M]- 573.28445 236.8
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.