CID 489387

Chembl290900

Structural Information

Molecular Formula
C51H64N4O9
SMILES
CC(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](C(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)O
InChI
InChI=1S/C51H64N4O9/c1-33(2)44(48(59)52-42(50(61)63-5)29-37-23-15-9-16-24-37)54-46(57)39(27-35-19-11-7-12-20-35)31-41(56)32-40(28-36-21-13-8-14-22-36)47(58)55-45(34(3)4)49(60)53-43(51(62)64-6)30-38-25-17-10-18-26-38/h7-26,33-34,39-45,56H,27-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,57)(H,55,58)/t39-,40-,42+,43+,44+,45+/m1/s1
InChIKey
QXKHQJCDVSIGPV-PSVUFWHMSA-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]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.46735 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.47463 289.1
[M+Na]+ 899.45657 293.1
[M-H]- 875.46007 298.1
[M+NH4]+ 894.50117 294.5
[M+K]+ 915.43051 281.0
[M+H-H2O]+ 859.46461 264.2
[M+HCOO]- 921.46555 294.7
[M+CH3COO]- 935.48120 317.2
[M+Na-2H]- 897.44202 324.2
[M]+ 876.46680 340.9
[M]- 876.46790 340.9
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.