CID 3011603

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[ethyl-[[(1s)-1-phenylethyl]carbamoyl]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
C44H61N7O13
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NN(CC)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H61N7O13/c1-8-26(5)38(64-43(61)33(22-36(55)56)47-39(57)32(21-35(53)54)46-28(7)52)41(59)48-37(25(3)4)42(60)50-23-31(63-24-29-16-12-10-13-17-29)20-34(50)40(58)49-51(9-2)44(62)45-27(6)30-18-14-11-15-19-30/h10-19,25-27,31-34,37-38H,8-9,20-24H2,1-7H3,(H,45,62)(H,46,52)(H,47,57)(H,48,59)(H,49,58)(H,53,54)(H,55,56)/t26-,27+,31-,32+,33-,34-,37+,38+/m1/s1
InChIKey
YGUONCYCTLIZMU-LLRDCOCXSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[ethyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

895.43274 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.44002 291.8
[M+Na]+ 918.42196 289.3
[M-H]- 894.42546 299.3
[M+NH4]+ 913.46656 294.5
[M+K]+ 934.39590 284.0
[M+H-H2O]+ 878.43000 267.1
[M+HCOO]- 940.43094 294.4
[M+CH3COO]- 954.44659 296.6
[M+Na-2H]- 916.40741 325.3
[M]+ 895.43219 332.5
[M]- 895.43329 332.5
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.