CID 5277530

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

Structural Information

Molecular Formula
C43H64N6O8
SMILES
CCC[C@@H](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/C43H64N6O8/c1-2-21-33(41(54)48-34(40(45)53)28-31-22-15-13-16-23-31)46-38(51)26-19-11-9-7-5-3-4-6-8-10-12-20-27-39(52)47-35(30-37(44)50)42(55)49-36(43(56)57)29-32-24-17-14-18-25-32/h13-18,22-25,33-36H,2-12,19-21,26-30H2,1H3,(H2,44,50)(H2,45,53)(H,46,51)(H,47,52)(H,48,54)(H,49,55)(H,56,57)/t33-,34-,35-,36-/m0/s1
InChIKey
WTECTMYZSJHEDA-ZYADHFCISA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-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

792.4786 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.48588 248.5
[M+Na]+ 815.46782 267.2
[M-H]- 791.47132 262.4
[M+NH4]+ 810.51242 259.1
[M+K]+ 831.44176 259.8
[M+H-H2O]+ 775.47586 250.2
[M+HCOO]- 837.47680 231.4
[M+CH3COO]- 851.49245 310.7
[M+Na-2H]- 813.45327 314.3
[M]+ 792.47805 317.9
[M]- 792.47915 317.9
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.