CID 506753

L-prolinamide, n-(pyrazinylcarbonyl)-l-tyrosyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C35H42N6O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C35H42N6O7/c1-4-25(20-42)38-34(46)30-17-27(48-21-24-8-6-5-7-9-24)19-41(30)35(47)31(22(2)3)40-32(44)28(16-23-10-12-26(43)13-11-23)39-33(45)29-18-36-14-15-37-29/h5-15,18,20,22,25,27-28,30-31,43H,4,16-17,19,21H2,1-3H3,(H,38,46)(H,39,45)(H,40,44)/t25-,27+,28-,30-,31-/m0/s1
InChIKey
APLDONJXJJXYOD-SMPOVXKUSA-N
Compound name
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3115 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.31878 247.6
[M+Na]+ 681.30072 241.5
[M-H]- 657.30422 253.6
[M+NH4]+ 676.34532 241.4
[M+K]+ 697.27466 241.0
[M+H-H2O]+ 641.30876 235.1
[M+HCOO]- 703.30970 257.4
[M+CH3COO]- 717.32535 276.4
[M+Na-2H]- 679.28617 240.0
[M]+ 658.31095 246.8
[M]- 658.31205 246.8
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.