CID 467066

Ethyl 4-[4-[(2s,3s)-2-[[(2s)-2-acetamido-4-amino-4-oxo-butanoyl]amino]-4-[(2s)-2-[[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-butyl]phenoxy]butanoate

Structural Information

Molecular Formula
C38H61N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@@H]([C@H](CC2=CC=C(C=C2)OCCCC(=O)OCC)NC(=O)[C@H](CC(=O)N)NC(=O)C)O
InChI
InChI=1S/C38H61N7O10/c1-7-23(5)34(38(53)43-33(22(3)4)35(40)50)44-37(52)29-11-9-17-45(29)21-30(47)27(42-36(51)28(20-31(39)48)41-24(6)46)19-25-13-15-26(16-14-25)55-18-10-12-32(49)54-8-2/h13-16,22-23,27-30,33-34,47H,7-12,17-21H2,1-6H3,(H2,39,48)(H2,40,50)(H,41,46)(H,42,51)(H,43,53)(H,44,52)/t23-,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
UECFDPUQKNNLCK-USLKPVCOSA-N
Compound name
ethyl 4-[4-[(2S,3S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxybutyl]phenoxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.448 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.45528 274.4
[M+Na]+ 798.43722 272.8
[M-H]- 774.44072 278.4
[M+NH4]+ 793.48182 276.7
[M+K]+ 814.41116 269.6
[M+H-H2O]+ 758.44526 252.0
[M+HCOO]- 820.44620 277.0
[M+CH3COO]- 834.46185 309.1
[M+Na-2H]- 796.42267 306.6
[M]+ 775.44745 311.0
[M]- 775.44855 311.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.