CID 5271589

Chembl285260

Structural Information

Molecular Formula
C38H50N8O10
SMILES
CCCC(C(=O)C(=O)NCC(=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/C38H50N8O10/c1-6-9-26(32(49)36(53)41-18-29(47)48)42-34(51)28-16-25(56-38(55)45-15-12-23-10-7-8-11-24(23)19-45)20-46(28)37(54)31(22(4)5)44-35(52)30(21(2)3)43-33(50)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,53)(H,42,51)(H,43,50)(H,44,52)(H,47,48)/t25-,26?,28+,30-,31-/m1/s1
InChIKey
FOCDZTJNLGVNKR-CHBFEFAOSA-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]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.365 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.37228 261.7
[M+Na]+ 801.35422 260.7
[M-H]- 777.35772 261.1
[M+NH4]+ 796.39882 262.5
[M+K]+ 817.32816 252.2
[M+H-H2O]+ 761.36226 237.7
[M+HCOO]- 823.36320 263.3
[M+CH3COO]- 837.37885 301.8
[M+Na-2H]- 799.33967 281.5
[M]+ 778.36445 295.4
[M]- 778.36555 295.4
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.