CID 3011607

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[isobutyl-[[(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
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)C)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/C46H65N7O13/c1-9-28(6)40(66-45(63)35(22-38(57)58)49-41(59)34(21-37(55)56)48-30(8)54)43(61)50-39(27(4)5)44(62)52-24-33(65-25-31-16-12-10-13-17-31)20-36(52)42(60)51-53(23-26(2)3)46(64)47-29(7)32-18-14-11-15-19-32/h10-19,26-29,33-36,39-40H,9,20-25H2,1-8H3,(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
HNSVXJYCFJYSPS-GPHJAYQZSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-[(2R,4R)-2-[[2-methylpropyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.47133 297.7
[M+Na]+ 946.45327 295.0
[M-H]- 922.45677 305.9
[M+NH4]+ 941.49787 300.5
[M+K]+ 962.42721 289.2
[M+H-H2O]+ 906.46131 272.7
[M+HCOO]- 968.46225 300.3
[M+CH3COO]- 982.47790 302.3
[M+Na-2H]- 944.43872 332.0
[M]+ 923.46350 339.7
[M]- 923.46460 339.7
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.