CID 5277561

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

Structural Information

Molecular Formula
C46H71N5O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C46H71N5O7/c1-5-34(4)42(45(56)49-37(43(47)54)31-35-24-18-16-19-25-35)51-41(53)29-23-15-13-11-9-7-6-8-10-12-14-22-28-40(52)48-38(30-33(2)3)44(55)50-39(46(57)58)32-36-26-20-17-21-27-36/h16-21,24-27,33-34,37-39,42H,5-15,22-23,28-32H2,1-4H3,(H2,47,54)(H,48,52)(H,49,56)(H,50,55)(H,51,53)(H,57,58)/t34?,37-,38-,39-,42-/m0/s1
InChIKey
YVVUJMZQLZADSI-OIQRQGTLSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

805.53534 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.54262 259.0
[M+Na]+ 828.52456 277.0
[M-H]- 804.52806 270.6
[M+NH4]+ 823.56916 272.1
[M+K]+ 844.49850 272.8
[M+H-H2O]+ 788.53260 262.1
[M+HCOO]- 850.53354 240.3
[M+CH3COO]- 864.54919 312.5
[M+Na-2H]- 826.51001 249.7
[M]+ 805.53479 249.0
[M]- 805.53589 249.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.