CID 5277534

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

Structural Information

Molecular Formula
C42H62N6O8
SMILES
CC(C)(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C42H62N6O8/c1-42(2,41(56)47-32(38(44)52)27-30-21-15-13-16-22-30)48-37(51)26-20-12-10-8-6-4-3-5-7-9-11-19-25-36(50)45-33(29-35(43)49)39(53)46-34(40(54)55)28-31-23-17-14-18-24-31/h13-18,21-24,32-34H,3-12,19-20,25-29H2,1-2H3,(H2,43,49)(H2,44,52)(H,45,50)(H,46,53)(H,47,56)(H,48,51)(H,54,55)/t32-,33-,34-/m0/s1
InChIKey
CFWCNTUATDCUAU-AFEGWXKPSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.4629 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.47018 270.7
[M+Na]+ 801.45212 272.5
[M-H]- 777.45562 253.2
[M+NH4]+ 796.49672 248.5
[M+K]+ 817.42606 265.6
[M+H-H2O]+ 761.46016 248.4
[M+HCOO]- 823.46110 224.4
[M+CH3COO]- 837.47675 307.8
[M+Na-2H]- 799.43757 305.7
[M]+ 778.46235 308.1
[M]- 778.46345 308.1
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.