CID 511143

[(3r,5s)-5-(1-formylpropylcarbamoyl)-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] naphthalene-1-carboxylate

Structural Information

Molecular Formula
C35H42N6O7
SMILES
CCC(C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C35H42N6O7/c1-6-23(19-42)38-32(44)28-16-24(48-35(47)26-13-9-11-22-10-7-8-12-25(22)26)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-14-15-37-27/h7-15,17,19-21,23-24,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t23?,24-,28+,29-,30-/m1/s1
InChIKey
MOAYYWRYMWRVQP-CHYQHZJYSA-N
Compound name
[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-(1-oxobutan-2-ylcarbamoyl)pyrrolidin-3-yl] naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.3115 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.31878 248.3
[M+Na]+ 681.30072 242.5
[M-H]- 657.30422 253.1
[M+NH4]+ 676.34532 244.0
[M+K]+ 697.27466 243.5
[M+H-H2O]+ 641.30876 237.4
[M+HCOO]- 703.30970 256.2
[M+CH3COO]- 717.32535 280.4
[M+Na-2H]- 679.28617 239.9
[M]+ 658.31095 248.8
[M]- 658.31205 248.8
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

No patent data available for this compound.