CID 506754

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

Structural Information

Molecular Formula
C42H48N6O7
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)OCC3=CC=CC=C3)NC(=O)C4=NC=CN=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C42H48N6O7/c1-4-32(25-49)45-41(52)37-22-34(55-27-31-13-9-6-10-14-31)24-48(37)42(53)38(28(2)3)47-39(50)35(46-40(51)36-23-43-19-20-44-36)21-29-15-17-33(18-16-29)54-26-30-11-7-5-8-12-30/h5-20,23,25,28,32,34-35,37-38H,4,21-22,24,26-27H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)/t32-,34+,35-,37-,38-/m0/s1
InChIKey
MMRYFMCUABGZKE-CKWDJMSASA-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]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.35846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.36574 264.6
[M+Na]+ 771.34768 256.2
[M-H]- 747.35118 273.6
[M+NH4]+ 766.39228 254.4
[M+K]+ 787.32162 255.5
[M+H-H2O]+ 731.35572 250.0
[M+HCOO]- 793.35666 274.1
[M+CH3COO]- 807.37231 292.6
[M+Na-2H]- 769.33313 257.2
[M]+ 748.35791 264.6
[M]- 748.35901 264.6
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.