CID 3011604

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

923.46405 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.47133 297.1
[M+Na]+ 946.45327 294.6
[M-H]- 922.45677 304.5
[M+NH4]+ 941.49787 299.7
[M+K]+ 962.42721 289.0
[M+H-H2O]+ 906.46131 272.2
[M+HCOO]- 968.46225 299.5
[M+CH3COO]- 982.47790 301.6
[M+Na-2H]- 944.43872 330.8
[M]+ 923.46350 337.6
[M]- 923.46460 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.