CID 511155

Chembl335770

Structural Information

Molecular Formula
C31H42N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](COC)C=O)OCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C31H42N6O7/c1-19(2)26(35-28(39)24-14-32-11-12-33-24)30(41)36-27(20(3)4)31(42)37-15-23(44-17-21-9-7-6-8-10-21)13-25(37)29(40)34-22(16-38)18-43-5/h6-12,14,16,19-20,22-23,25-27H,13,15,17-18H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t22-,23-,25+,26+,27+/m1/s1
InChIKey
VWLCUGRQLYHDIZ-PBWOLCSJSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(2S)-1-methoxy-3-oxopropan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 239.8
[M+Na]+ 633.30072 234.3
[M-H]- 609.30422 244.0
[M+NH4]+ 628.34532 236.8
[M+K]+ 649.27466 235.5
[M+H-H2O]+ 593.30876 228.2
[M+HCOO]- 655.30970 250.5
[M+CH3COO]- 669.32535 270.2
[M+Na-2H]- 631.28617 231.2
[M]+ 610.31095 241.2
[M]- 610.31205 241.2
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

No patent data available for this compound.