CID 6320041

(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]propanoic acid

Structural Information

Molecular Formula
C39H52N8O10
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)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/C39H52N8O10/c1-7-10-27(32(48)36(52)42-23(6)38(54)55)43-34(50)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)31(22(4)5)45-35(51)30(21(2)3)44-33(49)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,21-23,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)(H,54,55)/t23-,26+,27?,29-,30+,31+/m0/s1
InChIKey
JXIYRLUFEDRYKF-BHGRPIPOSA-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.3806 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.38788 264.8
[M+Na]+ 815.36982 263.7
[M-H]- 791.37332 265.0
[M+NH4]+ 810.41442 265.8
[M+K]+ 831.34376 254.8
[M+H-H2O]+ 775.37786 240.6
[M+HCOO]- 837.37880 266.5
[M+CH3COO]- 851.39445 304.9
[M+Na-2H]- 813.35527 285.5
[M]+ 792.38005 300.4
[M]- 792.38115 300.4
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.