CID 5277533

(2s)-2-[[(2s)-4-amino-2-[[16-[[3-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]phenyl]methylamino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C46H62N6O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=CC=CC(=C2)CNC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C46H62N6O8/c47-40(53)31-38(45(58)52-39(46(59)60)30-34-22-15-12-16-23-34)50-42(55)27-18-10-8-6-4-2-1-3-5-7-9-17-26-41(54)49-32-35-24-19-25-36(28-35)44(57)51-37(43(48)56)29-33-20-13-11-14-21-33/h11-16,19-25,28,37-39H,1-10,17-18,26-27,29-32H2,(H2,47,53)(H2,48,56)(H,49,54)(H,50,55)(H,51,57)(H,52,58)(H,59,60)/t37-,38-,39-/m0/s1
InChIKey
QHPFBZCIEBKTAB-IGMOWHQGSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.4629 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.47018 284.9
[M+Na]+ 849.45212 287.6
[M-H]- 825.45562 288.6
[M+NH4]+ 844.49672 288.5
[M+K]+ 865.42606 280.5
[M+H-H2O]+ 809.46016 261.8
[M+HCOO]- 871.46110 288.8
[M+CH3COO]- 885.47675 315.8
[M+Na-2H]- 847.43757 319.9
[M]+ 826.46235 326.2
[M]- 826.46345 326.2
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.