CID 513008

Chembl121447

Structural Information

Molecular Formula
C47H70N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)CO)C1(CCCC1)C(=O)O)C(C)(C)C)N(C)C(=O)C(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C47H70N6O9/c1-29(2)36(53(9)43(60)32(24-30-18-12-10-13-19-30)25-31-20-14-11-15-21-31)40(57)51-37(46(6,7)8)41(58)50-34(26-35(48)55)39(56)52-38(47(44(61)62)22-16-17-23-47)42(59)49-33(28-54)27-45(3,4)5/h10-15,18-21,29,32-34,36-38,54H,16-17,22-28H2,1-9H3,(H2,48,55)(H,49,59)(H,50,58)(H,51,57)(H,52,56)(H,61,62)/t33-,34-,36-,37+,38+/m0/s1
InChIKey
FPCSOHPFHSDMLS-IPCDWFNJSA-N
Compound name
1-[(1S)-1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxobutanoyl]amino]-2-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.52045 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.52773 274.4
[M+Na]+ 885.50967 276.5
[M-H]- 861.51317 283.6
[M+NH4]+ 880.55427 279.2
[M+K]+ 901.48361 269.7
[M+H-H2O]+ 845.51771 250.2
[M+HCOO]- 907.51865 279.6
[M+CH3COO]- 921.53430 319.9
[M+Na-2H]- 883.49512 311.8
[M]+ 862.51990 319.8
[M]- 862.52100 319.8
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.