CID 5742880

[(3r,5s)-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]-5-[1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butylcarbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C45H62N10O8
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCN3C=NN=N3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C45H62N10O8/c1-7-15-35(40(57)43(60)47-30(6)31-16-9-8-10-17-31)48-41(58)36-24-34(63-45(62)53-23-21-32-18-11-12-19-33(32)25-53)26-55(36)44(61)39(29(4)5)50-42(59)38(28(2)3)49-37(56)20-13-14-22-54-27-46-51-52-54/h8-12,16-19,27-30,34-36,38-39H,7,13-15,20-26H2,1-6H3,(H,47,60)(H,48,58)(H,49,56)(H,50,59)/t30-,34+,35?,36-,38-,39-/m0/s1
InChIKey
ASJKOUPQWPDSJA-PPVNHAABSA-N
Compound name
[(3R,5S)-5-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.4752 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.48248 272.6
[M+Na]+ 893.46442 273.6
[M-H]- 869.46792 270.7
[M+NH4]+ 888.50902 273.5
[M+K]+ 909.43836 264.8
[M+H-H2O]+ 853.47246 247.2
[M+HCOO]- 915.47340 274.0
[M+CH3COO]- 929.48905 276.6
[M+Na-2H]- 891.44987 285.5
[M]+ 870.47465 309.3
[M]- 870.47575 309.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.