CID 506675

[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] n-benzylcarbamate

Structural Information

Molecular Formula
C32H43N7O7
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(C)C)NC(=O)C2=NC=CN=C2)OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C32H43N7O7/c1-6-22(18-40)36-29(42)25-14-23(46-32(45)35-15-21-10-8-7-9-11-21)17-39(25)31(44)27(20(4)5)38-30(43)26(19(2)3)37-28(41)24-16-33-12-13-34-24/h7-13,16,18-20,22-23,25-27H,6,14-15,17H2,1-5H3,(H,35,45)(H,36,42)(H,37,41)(H,38,43)/t22-,23+,25-,26-,27-/m0/s1
InChIKey
GDWJSFWBIJBEQP-BILQSEOESA-N
Compound name
[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.32968 244.9
[M+Na]+ 660.31162 238.3
[M-H]- 636.31512 249.4
[M+NH4]+ 655.35622 240.7
[M+K]+ 676.28556 240.2
[M+H-H2O]+ 620.31966 233.6
[M+HCOO]- 682.32060 255.8
[M+CH3COO]- 696.33625 277.5
[M+Na-2H]- 658.29707 236.3
[M]+ 637.32185 244.7
[M]- 637.32295 244.7
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.