CID 506765

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

Structural Information

Molecular Formula
C36H44N6O6S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CSCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C36H44N6O6S/c1-4-27(20-43)39-35(46)31-17-28(48-21-25-11-7-5-8-12-25)19-42(31)36(47)32(24(2)3)41-34(45)30(23-49-22-26-13-9-6-10-14-26)40-33(44)29-18-37-15-16-38-29/h5-16,18,20,24,27-28,30-32H,4,17,19,21-23H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)/t27-,28+,30-,31-,32-/m0/s1
InChIKey
CRELQZBUMUZLOU-MUKKBFGWSA-N
Compound name
N-[(2R)-3-benzylsulfanyl-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

688.3043 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31158 255.5
[M+Na]+ 711.29352 248.9
[M-H]- 687.29702 261.7
[M+NH4]+ 706.33812 249.3
[M+K]+ 727.26746 246.8
[M+H-H2O]+ 671.30156 243.5
[M+HCOO]- 733.30250 261.6
[M+CH3COO]- 747.31815 279.8
[M+Na-2H]- 709.27897 248.4
[M]+ 688.30375 257.3
[M]- 688.30485 257.3
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.