CID 3006210

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

Structural Information

Molecular Formula
C37H46N6O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)OCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C37H46N6O7/c1-5-28(21-44)40-35(46)31-18-29(50-23-27-14-10-7-11-15-27)20-43(31)37(48)32(24(2)3)41-36(47)33(42-34(45)30-19-38-16-17-39-30)25(4)49-22-26-12-8-6-9-13-26/h6-17,19,21,24-25,28-29,31-33H,5,18,20,22-23H2,1-4H3,(H,40,46)(H,41,47)(H,42,45)/t25-,28-,29+,31-,32-,33-/m0/s1
InChIKey
LVBPVSQYMQMYRG-KLYRTSNJSA-N
Compound name
N-[(2S,3S)-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-oxo-3-phenylmethoxybutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3428 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.35008 253.9
[M+Na]+ 709.33202 246.2
[M-H]- 685.33552 260.5
[M+NH4]+ 704.37662 246.9
[M+K]+ 725.30596 246.6
[M+H-H2O]+ 669.34006 240.9
[M+HCOO]- 731.34100 263.6
[M+CH3COO]- 745.35665 282.7
[M+Na-2H]- 707.31747 245.7
[M]+ 686.34225 254.5
[M]- 686.34335 254.5
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.