CID 5271857

Chembl285226

Structural Information

Molecular Formula
C39H52N8O10
SMILES
CCCC(C(=O)C(=O)N(C)CC(=O)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)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C39H52N8O10/c1-7-10-27(33(50)38(55)45(6)21-30(48)49)42-35(52)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(54)32(23(4)5)44-36(53)31(22(2)3)43-34(51)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,22-23,26-27,29,31-32H,7,10,13,16-17,19-21H2,1-6H3,(H,42,52)(H,43,51)(H,44,53)(H,48,49)/t26-,27?,29+,31-,32-/m1/s1
InChIKey
ZYXLFSZMZUDYBO-MHCCRCSSSA-N
Compound name
2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.3806 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.38788 265.5
[M+Na]+ 815.36982 264.6
[M-H]- 791.37332 265.9
[M+NH4]+ 810.41442 266.6
[M+K]+ 831.34376 255.1
[M+H-H2O]+ 775.37786 241.4
[M+HCOO]- 837.37880 267.3
[M+CH3COO]- 851.39445 306.2
[M+Na-2H]- 813.35527 286.1
[M]+ 792.38005 301.5
[M]- 792.38115 301.5
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.