CID 506667

[(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-(2,5-dimethoxyphenyl)carbamate

Structural Information

Molecular Formula
C33H45N7O9
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=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C33H45N7O9/c1-8-20(17-41)36-30(43)25-14-22(49-33(46)37-23-13-21(47-6)9-10-26(23)48-7)16-40(25)32(45)28(19(4)5)39-31(44)27(18(2)3)38-29(42)24-15-34-11-12-35-24/h9-13,15,17-20,22,25,27-28H,8,14,16H2,1-7H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t20-,22+,25-,27-,28-/m0/s1
InChIKey
PICYMFYLWXIKHG-WZOZSHGBSA-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-(2,5-dimethoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.3279 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.33518 252.9
[M+Na]+ 706.31712 254.7
[M-H]- 682.32062 252.7
[M+NH4]+ 701.36172 254.6
[M+K]+ 722.29106 245.7
[M+H-H2O]+ 666.32516 230.9
[M+HCOO]- 728.32610 255.7
[M+CH3COO]- 742.34175 287.3
[M+Na-2H]- 704.30257 273.7
[M]+ 683.32735 284.6
[M]- 683.32845 284.6
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.