CID 3011586

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-2-[[benzylcarbamoyl(propyl)amino]carbamoyl]-4-benzyloxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H61N7O13
SMILES
CCCN(C(=O)NCC1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C44H61N7O13/c1-7-19-51(44(62)45-23-29-15-11-9-12-16-29)49-40(58)34-20-31(63-25-30-17-13-10-14-18-30)24-50(34)42(60)37(26(3)4)48-41(59)38(27(5)8-2)64-43(61)33(22-36(55)56)47-39(57)32(21-35(53)54)46-28(6)52/h9-18,26-27,31-34,37-38H,7-8,19-25H2,1-6H3,(H,45,62)(H,46,52)(H,47,57)(H,48,59)(H,49,58)(H,53,54)(H,55,56)/t27-,31-,32+,33-,34-,37+,38+/m1/s1
InChIKey
NHRHVYJAQSOAHK-FCCSYQBBSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[benzylcarbamoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

895.43274 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.44002 291.2
[M+Na]+ 918.42196 288.9
[M-H]- 894.42546 297.9
[M+NH4]+ 913.46656 293.7
[M+K]+ 934.39590 283.8
[M+H-H2O]+ 878.43000 266.7
[M+HCOO]- 940.43094 293.7
[M+CH3COO]- 954.44659 295.9
[M+Na-2H]- 916.40741 324.1
[M]+ 895.43219 330.3
[M]- 895.43329 330.3
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.