CID 5482748

Chembl290163

Structural Information

Molecular Formula
C53H68N4O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)CC(C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)O
InChI
InChI=1S/C53H68N4O9/c1-35(2)27-44(50(61)56-46(52(63)65-5)31-39-23-15-9-16-24-39)54-48(59)41(29-37-19-11-7-12-20-37)33-43(58)34-42(30-38-21-13-8-14-22-38)49(60)55-45(28-36(3)4)51(62)57-47(53(64)66-6)32-40-25-17-10-18-26-40/h7-26,35-36,41-47,58H,27-34H2,1-6H3,(H,54,59)(H,55,60)(H,56,61)(H,57,62)/t41-,42-,44+,45+,46+,47+/m1/s1
InChIKey
SRLRDANPCNKEBA-XQMIECQYSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2,6-dibenzyl-4-hydroxy-7-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-7-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.49866 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.50594 294.1
[M+Na]+ 927.48788 298.2
[M-H]- 903.49138 303.2
[M+NH4]+ 922.53248 299.5
[M+K]+ 943.46182 285.8
[M+H-H2O]+ 887.49592 269.1
[M+HCOO]- 949.49686 299.6
[M+CH3COO]- 963.51251 321.8
[M+Na-2H]- 925.47333 329.4
[M]+ 904.49811 345.9
[M]- 904.49921 345.9
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.