CID 504411

[(3r)-5-[[(1s)-1-[2-(2-methoxycarbonylaziridin-1-yl)-2-oxo-acetyl]butyl]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

Structural Information

Molecular Formula
C40H52N8O10
SMILES
CCC[C@@H](C(=O)C(=O)N1CC1C(=O)OC)NC(=O)C2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C40H52N8O10/c1-7-10-27(33(49)38(54)48-21-30(48)39(55)57-6)43-35(51)29-17-26(58-40(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)32(23(4)5)45-36(52)31(22(2)3)44-34(50)28-18-41-14-15-42-28/h8-9,11-12,14-15,18,22-23,26-27,29-32H,7,10,13,16-17,19-21H2,1-6H3,(H,43,51)(H,44,50)(H,45,52)/t26-,27+,29?,30?,31+,32+,48?/m1/s1
InChIKey
MDXZESINJMHDRB-AKGZQQJLSA-N
Compound name
[(3R)-5-[[(3S)-1-(2-methoxycarbonylaziridin-1-yl)-1,2-dioxohexan-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

804.3806 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.38788 250.1
[M+Na]+ 827.36982 252.4
[M-H]- 803.37332 249.2
[M+NH4]+ 822.41442 251.3
[M+K]+ 843.34376 239.9
[M+H-H2O]+ 787.37786 224.9
[M+HCOO]- 849.37880 252.5
[M+CH3COO]- 863.39445 302.2
[M+Na-2H]- 825.35527 267.4
[M]+ 804.38005 281.4
[M]- 804.38115 281.4
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.