CID 5271858

(2s)-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-oxo-hexanoyl]amino]-3-hydroxy-propanoic acid

Structural Information

Molecular Formula
C39H52N8O11
SMILES
CCCC(C(=O)C(=O)N[C@@H](CO)C(=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/C39H52N8O11/c1-6-9-26(32(49)36(53)43-28(20-48)38(55)56)42-34(51)29-16-25(58-39(57)46-15-12-23-10-7-8-11-24(23)18-46)19-47(29)37(54)31(22(4)5)45-35(52)30(21(2)3)44-33(50)27-17-40-13-14-41-27/h7-8,10-11,13-14,17,21-22,25-26,28-31,48H,6,9,12,15-16,18-20H2,1-5H3,(H,42,51)(H,43,53)(H,44,50)(H,45,52)(H,55,56)/t25-,26?,28+,29+,30-,31-/m1/s1
InChIKey
BRBYCCMISSYCGP-PWEZNQSOSA-N
Compound name
(2S)-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]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.37555 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.38283 265.6
[M+Na]+ 831.36477 263.8
[M-H]- 807.36827 265.6
[M+NH4]+ 826.40937 266.3
[M+K]+ 847.33871 255.8
[M+H-H2O]+ 791.37281 241.2
[M+HCOO]- 853.37375 267.0
[M+CH3COO]- 867.38940 269.9
[M+Na-2H]- 829.35022 286.2
[M]+ 808.37500 299.3
[M]- 808.37610 299.3
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.