CID 5277567

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

Structural Information

Molecular Formula
C48H68N6O8
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(=O)N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)O
InChI
InChI=1S/C48H68N6O8/c1-3-33(2)44(47(60)52-38(45(50)58)30-34-21-15-14-16-22-34)54-43(57)26-18-13-11-9-7-5-4-6-8-10-12-17-25-42(56)51-39(32-41(49)55)46(59)53-40(48(61)62)31-35-27-28-36-23-19-20-24-37(36)29-35/h14-16,19-24,27-29,33,38-40,44H,3-13,17-18,25-26,30-32H2,1-2H3,(H2,49,55)(H2,50,58)(H,51,56)(H,52,60)(H,53,59)(H,54,57)(H,61,62)/t33?,38-,39-,40-,44-/m0/s1
InChIKey
DUWJSQDFWDHLPW-DFTBLGBMSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.5099 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.51718 288.8
[M+Na]+ 879.49912 290.5
[M-H]- 855.50262 293.3
[M+NH4]+ 874.54372 292.4
[M+K]+ 895.47306 283.5
[M+H-H2O]+ 839.50716 266.2
[M+HCOO]- 901.50810 292.6
[M+CH3COO]- 915.52375 323.6
[M+Na-2H]- 877.48457 325.2
[M]+ 856.50935 332.3
[M]- 856.51045 332.3
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.