CID 487430

(2s)-2-[[(2s)-4-amino-2-[[14-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-14-oxo-tetradecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C42H62N6O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C42H62N6O8/c1-29(2)25-33(40(53)47-32(39(44)52)26-30-19-13-11-14-20-30)45-37(50)23-17-9-7-5-3-4-6-8-10-18-24-38(51)46-34(28-36(43)49)41(54)48-35(42(55)56)27-31-21-15-12-16-22-31/h11-16,19-22,29,32-35H,3-10,17-18,23-28H2,1-2H3,(H2,43,49)(H2,44,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)(H,55,56)/t32-,33-,34-,35-/m0/s1
InChIKey
SUZJBKCLLOFFFI-BBACVFHCSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[14-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-14-oxotetradecanoyl]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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.47018 276.5
[M+Na]+ 801.45212 277.5
[M-H]- 777.45562 280.5
[M+NH4]+ 796.49672 255.7
[M+K]+ 817.42606 270.9
[M+H-H2O]+ 761.46016 254.1
[M+HCOO]- 823.46110 224.7
[M+CH3COO]- 837.47675 308.8
[M+Na-2H]- 799.43757 312.6
[M]+ 778.46235 317.5
[M]- 778.46345 317.5
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.