CID 513016

Chembl414818

Structural Information

Molecular Formula
C38H60N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)CO)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C38H60N6O9/c1-23(2)32(42-29(46)16-15-25-13-9-8-10-14-25)37(53)43-33(24(3)4)36(52)41-27(19-30(47)44-17-11-12-18-44)35(51)40-28(20-31(48)49)34(50)39-26(22-45)21-38(5,6)7/h8-10,13-14,23-24,26-28,32-33,45H,11-12,15-22H2,1-7H3,(H,39,50)(H,40,51)(H,41,52)(H,42,46)(H,43,53)(H,48,49)/t26-,27-,28-,32-,33-/m0/s1
InChIKey
NGQWYGQBJMCKRQ-DTSFCTBBSA-N
Compound name
(3S)-4-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.4422 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.44948 259.6
[M+Na]+ 767.43142 259.3
[M-H]- 743.43492 264.2
[M+NH4]+ 762.47602 262.3
[M+K]+ 783.40536 254.2
[M+H-H2O]+ 727.43946 236.7
[M+HCOO]- 789.44040 263.1
[M+CH3COO]- 803.45605 296.9
[M+Na-2H]- 765.41687 290.3
[M]+ 744.44165 296.8
[M]- 744.44275 296.8
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.