CID 504413

[(3r)-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(1s)-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)acetyl]butyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C45H56N8O9
SMILES
CCC[C@@H](C(=O)C(=O)N1CC(C1)OC2=CC=CC=C2)NC(=O)C3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)OC(=O)N5CCC6=CC=CC=C6C5
InChI
InChI=1S/C45H56N8O9/c1-6-12-34(39(54)44(59)52-24-33(25-52)61-31-15-8-7-9-16-31)48-41(56)36-21-32(62-45(60)51-20-17-29-13-10-11-14-30(29)23-51)26-53(36)43(58)38(28(4)5)50-42(57)37(27(2)3)49-40(55)35-22-46-18-19-47-35/h7-11,13-16,18-19,22,27-28,32-34,36-38H,6,12,17,20-21,23-26H2,1-5H3,(H,48,56)(H,49,55)(H,50,57)/t32-,34+,36?,37+,38+/m1/s1
InChIKey
PSWMWDPNLZLFDB-QBKLWTTESA-N
Compound name
[(3R)-5-[[(3S)-1,2-dioxo-1-(3-phenoxyazetidin-1-yl)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.41705 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.42433 275.7
[M+Na]+ 875.40627 277.2
[M-H]- 851.40977 274.2
[M+NH4]+ 870.45087 276.6
[M+K]+ 891.38021 265.1
[M+H-H2O]+ 835.41431 250.4
[M+HCOO]- 897.41525 277.2
[M+CH3COO]- 911.43090 310.6
[M+Na-2H]- 873.39172 290.4
[M]+ 852.41650 309.5
[M]- 852.41760 309.5
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.