CID 506668

[(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-(3-methoxyphenyl)carbamate

Structural Information

Molecular Formula
C32H43N7O8
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)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C32H43N7O8/c1-7-20(17-40)35-29(42)25-14-23(47-32(45)36-21-9-8-10-22(13-21)46-6)16-39(25)31(44)27(19(4)5)38-30(43)26(18(2)3)37-28(41)24-15-33-11-12-34-24/h8-13,15,17-20,23,25-27H,7,14,16H2,1-6H3,(H,35,42)(H,36,45)(H,37,41)(H,38,43)/t20-,23+,25-,26-,27-/m0/s1
InChIKey
BUXKEYLFYPDIPC-DCZAUWNBSA-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-(3-methoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.3173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.32458 246.7
[M+Na]+ 676.30652 240.5
[M-H]- 652.31002 251.5
[M+NH4]+ 671.35112 241.9
[M+K]+ 692.28046 243.5
[M+H-H2O]+ 636.31456 235.6
[M+HCOO]- 698.31550 257.7
[M+CH3COO]- 712.33115 281.1
[M+Na-2H]- 674.29197 268.0
[M]+ 653.31675 248.2
[M]- 653.31785 248.2
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.