CID 5277555

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

Structural Information

Molecular Formula
C49H69N5O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H69N5O7/c1-3-36(2)45(48(59)52-40(46(50)57)33-37-25-17-14-18-26-37)54-44(56)32-24-13-11-9-7-5-4-6-8-10-12-23-31-43(55)51-41(34-38-27-19-15-20-28-38)47(58)53-42(49(60)61)35-39-29-21-16-22-30-39/h14-22,25-30,36,40-42,45H,3-13,23-24,31-35H2,1-2H3,(H2,50,57)(H,51,55)(H,52,59)(H,53,58)(H,54,56)(H,60,61)/t36?,40-,41-,42-,45-/m0/s1
InChIKey
GOVVZRCVAMMNHQ-JFUOMYNKSA-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]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

839.5197 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.52698 258.1
[M+Na]+ 862.50892 277.6
[M-H]- 838.51242 268.6
[M+NH4]+ 857.55352 270.0
[M+K]+ 878.48286 270.0
[M+H-H2O]+ 822.51696 262.2
[M+HCOO]- 884.51790 246.4
[M+CH3COO]- 898.53355 316.0
[M+Na-2H]- 860.49437 322.8
[M]+ 839.51915 248.1
[M]- 839.52025 248.1
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.