CID 506757

L-prolinamide, 3-(2-naphthalenyl)-n-(pyrazinylcarbonyl)-l-alanyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C39H44N6O6
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=CC3=CC=CC=C3C=C2)NC(=O)C4=NC=CN=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C39H44N6O6/c1-4-30(23-46)42-38(49)34-20-31(51-24-26-10-6-5-7-11-26)22-45(34)39(50)35(25(2)3)44-36(47)32(43-37(48)33-21-40-16-17-41-33)19-27-14-15-28-12-8-9-13-29(28)18-27/h5-18,21,23,25,30-32,34-35H,4,19-20,22,24H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)/t30-,31+,32-,34-,35-/m0/s1
InChIKey
DIVYZCZUFUUKMT-MWCRBXBCSA-N
Compound name
N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.3322 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.33948 255.4
[M+Na]+ 715.32142 248.9
[M-H]- 691.32492 262.5
[M+NH4]+ 710.36602 248.9
[M+K]+ 731.29536 247.3
[M+H-H2O]+ 675.32946 242.1
[M+HCOO]- 737.33040 264.2
[M+CH3COO]- 751.34605 284.6
[M+Na-2H]- 713.30687 249.2
[M]+ 692.33165 254.7
[M]- 692.33275 254.7
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.