CID 5277531

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

Structural Information

Molecular Formula
C46H68N6O8
SMILES
C1CCC(C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C46H68N6O8/c47-40(53)32-38(45(58)52-39(46(59)60)31-35-23-15-12-16-24-35)50-42(55)28-18-10-8-6-4-2-1-3-5-7-9-17-27-41(54)49-37(30-34-25-19-20-26-34)44(57)51-36(43(48)56)29-33-21-13-11-14-22-33/h11-16,21-24,34,36-39H,1-10,17-20,25-32H2,(H2,47,53)(H2,48,56)(H,49,54)(H,50,55)(H,51,57)(H,52,58)(H,59,60)/t36-,37-,38-,39-/m0/s1
InChIKey
AFSCTRNEMYBVNR-GTKRZRNESA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclopentyl-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

832.5099 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.51718 286.0
[M+Na]+ 855.49912 287.3
[M-H]- 831.50262 290.2
[M+NH4]+ 850.54372 289.3
[M+K]+ 871.47306 285.1
[M+H-H2O]+ 815.50716 262.4
[M+HCOO]- 877.50810 289.4
[M+CH3COO]- 891.52375 315.4
[M+Na-2H]- 853.48457 318.6
[M]+ 832.50935 324.6
[M]- 832.51045 324.6
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.