CID 506655

[(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] 2-methylpropanoate

Structural Information

Molecular Formula
C28H42N6O7
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)C(C)C
InChI
InChI=1S/C28H42N6O7/c1-8-18(14-35)31-25(37)21-11-19(41-28(40)17(6)7)13-34(21)27(39)23(16(4)5)33-26(38)22(15(2)3)32-24(36)20-12-29-9-10-30-20/h9-10,12,14-19,21-23H,8,11,13H2,1-7H3,(H,31,37)(H,32,36)(H,33,38)/t18-,19+,21-,22-,23-/m0/s1
InChIKey
VPQAPEAIQCCFIY-HUMDQVGNSA-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3115 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31878 233.0
[M+Na]+ 597.30072 228.5
[M-H]- 573.30422 234.7
[M+NH4]+ 592.34532 246.5
[M+K]+ 613.27466 231.1
[M+H-H2O]+ 557.30876 223.7
[M+HCOO]- 619.30970 223.4
[M+CH3COO]- 633.32535 266.1
[M+Na-2H]- 595.28617 221.4
[M]+ 574.31095 234.3
[M]- 574.31205 234.3
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.