CID 155553408

Chembl4546006

Structural Information

Molecular Formula
C58H96N10O14
SMILES
CCCCC[C@H](CC(=O)N[C@@H](CCO)C(=O)N/C(=C/C)/C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)O)N
InChI
InChI=1S/C58H96N10O14/c1-11-15-17-22-38(59)30-47(72)60-41(23-25-69)50(73)61-40(14-4)57(80)68-32-39(71)31-46(68)54(77)62-42(24-26-70)51(74)64-44(29-37-20-18-16-19-21-37)52(75)63-43(27-33(5)6)53(76)66-49(36(10)13-3)56(79)67-48(35(9)12-2)55(78)65-45(58(81)82)28-34(7)8/h14,16,18-21,33-36,38-39,41-46,48-49,69-71H,11-13,15,17,22-32,59H2,1-10H3,(H,60,72)(H,61,73)(H,62,77)(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H,67,79)(H,81,82)/b40-14+/t35-,36-,38+,39+,41-,42-,43+,44+,45-,46-,48+,49-/m0/s1
InChIKey
UOGYTTJBFFJEBQ-MEMUYOTDSA-N
Compound name
(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(E)-2-[[(2S)-2-[[(3R)-3-aminooctanoyl]amino]-4-hydroxybutanoyl]amino]but-2-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1156.7107 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.7180 344.7
[M+Na]+ 1179.6999 335.7
[M-H]- 1155.7034 353.5
[M+NH4]+ 1174.7445 345.0
[M+K]+ 1195.6739 334.0
[M+H-H2O]+ 1139.7080 317.4
[M+HCOO]- 1201.7089 343.4
[M+CH3COO]- 1215.7246 344.0
[M+Na-2H]- 1177.6854 385.0
[M]+ 1156.7102 377.8
[M]- 1156.7112 377.8
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.