CID 5271864

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]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C44H54N8O10
SMILES
CCCC(C(=O)C(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C44H54N8O10/c1-6-12-31(37(53)41(57)50-36(43(59)60)28-14-8-7-9-15-28)47-39(55)33-21-30(62-44(61)51-20-17-27-13-10-11-16-29(27)23-51)24-52(33)42(58)35(26(4)5)49-40(56)34(25(2)3)48-38(54)32-22-45-18-19-46-32/h7-11,13-16,18-19,22,25-26,30-31,33-36H,6,12,17,20-21,23-24H2,1-5H3,(H,47,55)(H,48,54)(H,49,56)(H,50,57)(H,59,60)/t30-,31?,33+,34-,35-,36?/m1/s1
InChIKey
ZIPLCSNWAZOGON-DEDDSIGXSA-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]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.3963 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.40358 271.9
[M+Na]+ 877.38552 272.2
[M-H]- 853.38902 273.3
[M+NH4]+ 872.43012 273.7
[M+K]+ 893.35946 262.6
[M+H-H2O]+ 837.39356 246.5
[M+HCOO]- 899.39450 274.2
[M+CH3COO]- 913.41015 276.9
[M+Na-2H]- 875.37097 293.2
[M]+ 854.39575 311.6
[M]- 854.39685 311.6
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.