CID 3011593

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1r)-1-phenylethyl]carbamoyl-propyl-amino]carbamoyl]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
C45H63N7O13
SMILES
CCCN(C(=O)N[C@H](C)C1=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/C45H63N7O13/c1-8-20-52(45(63)46-28(6)31-18-14-11-15-19-31)50-41(59)35-21-32(64-25-30-16-12-10-13-17-30)24-51(35)43(61)38(26(3)4)49-42(60)39(27(5)9-2)65-44(62)34(23-37(56)57)48-40(58)33(22-36(54)55)47-29(7)53/h10-19,26-28,32-35,38-39H,8-9,20-25H2,1-7H3,(H,46,63)(H,47,53)(H,48,58)(H,49,60)(H,50,59)(H,54,55)(H,56,57)/t27-,28-,32-,33+,34-,35-,38+,39+/m1/s1
InChIKey
WNKYDQITVMQLQI-DXGNIVFESA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2R,4R)-2-[[[(1R)-1-phenylethyl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.44836 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.45564 294.4
[M+Na]+ 932.43758 291.9
[M-H]- 908.44108 301.9
[M+NH4]+ 927.48218 297.1
[M+K]+ 948.41152 286.5
[M+H-H2O]+ 892.44562 269.7
[M+HCOO]- 954.44656 297.0
[M+CH3COO]- 968.46221 299.1
[M+Na-2H]- 930.42303 328.1
[M]+ 909.44781 335.0
[M]- 909.44891 335.0
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.