CID 5277521

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

Structural Information

Molecular Formula
C47H70N6O8
SMILES
C1CCC(CC1)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/C47H70N6O8/c48-41(54)33-39(46(59)53-40(47(60)61)32-36-26-18-13-19-27-36)51-43(56)29-21-10-8-6-4-2-1-3-5-7-9-20-28-42(55)50-38(31-35-24-16-12-17-25-35)45(58)52-37(44(49)57)30-34-22-14-11-15-23-34/h11,13-15,18-19,22-23,26-27,35,37-40H,1-10,12,16-17,20-21,24-25,28-33H2,(H2,48,54)(H2,49,57)(H,50,55)(H,51,56)(H,52,58)(H,53,59)(H,60,61)/t37-,38-,39-,40-/m0/s1
InChIKey
ZWXPDOIJLZSZQX-YKKXUYLKSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-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

846.5255 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.53278 287.7
[M+Na]+ 869.51472 288.2
[M-H]- 845.51822 290.5
[M+NH4]+ 864.55932 290.2
[M+K]+ 885.48866 282.6
[M+H-H2O]+ 829.52276 263.8
[M+HCOO]- 891.52370 290.5
[M+CH3COO]- 905.53935 319.1
[M+Na-2H]- 867.50017 323.4
[M]+ 846.52495 325.8
[M]- 846.52605 325.8
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.