CID 506797

2-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]hexanoic acid

Structural Information

Molecular Formula
C28H41N3O7
SMILES
CCCCC(C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC)C=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C28H41N3O7/c1-5-7-13-22(28(36)37)25(33)30-24(18(3)4)27(35)31-15-21(38-17-19-11-9-8-10-12-19)14-23(31)26(34)29-20(6-2)16-32/h8-12,16,18,20-24H,5-7,13-15,17H2,1-4H3,(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22?,23-,24-/m0/s1
InChIKey
PFCJLEUXBJDEAV-MZLDIGGJSA-N
Compound name
2-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]carbamoyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.29443 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.30171 229.7
[M+Na]+ 554.28365 225.8
[M-H]- 530.28715 231.4
[M+NH4]+ 549.32825 232.9
[M+K]+ 570.25759 225.7
[M+H-H2O]+ 514.29169 220.7
[M+HCOO]- 576.29263 241.0
[M+CH3COO]- 590.30828 252.8
[M+Na-2H]- 552.26910 218.1
[M]+ 531.29388 231.0
[M]- 531.29498 231.0
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.