CID 3011595

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1s)-1-phenylpropyl]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
C46H65N7O13
SMILES
CCCN(C(=O)N[C@@H](CC)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/C46H65N7O13/c1-8-21-53(46(64)49-33(10-3)31-19-15-12-16-20-31)51-42(60)36-22-32(65-26-30-17-13-11-14-18-30)25-52(36)44(62)39(27(4)5)50-43(61)40(28(6)9-2)66-45(63)35(24-38(57)58)48-41(59)34(23-37(55)56)47-29(7)54/h11-20,27-28,32-36,39-40H,8-10,21-26H2,1-7H3,(H,47,54)(H,48,59)(H,49,64)(H,50,61)(H,51,60)(H,55,56)(H,57,58)/t28-,32-,33+,34+,35-,36-,39+,40+/m1/s1
InChIKey
WQTGCPBOXNUVQY-RYWCFZRCSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2R,4R)-4-phenylmethoxy-2-[[[(1S)-1-phenylpropyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-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

923.46405 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.471326 297.1
[M+Na]+ 946.453268 294.6
[M-H]- 922.456774 304.5
[M+NH4]+ 941.497873 299.7
[M+K]+ 962.427208 289.0
[M+H-H2O]+ 906.461310 272.2
[M+HCOO]- 968.462251 299.5
[M+CH3COO]- 982.477901 301.6
[M+Na-2H]- 944.438716 330.8
[M]+ 923.46350142 337.6
[M]- 923.46459858 337.6
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.