CID 5277538

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

Structural Information

Molecular Formula
C51H72N6O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=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/C51H72N6O9/c1-3-36(2)47(50(63)55-41(48(53)61)32-38-28-30-40(31-29-38)66-35-39-24-18-15-19-25-39)57-46(60)27-21-13-11-9-7-5-4-6-8-10-12-20-26-45(59)54-42(34-44(52)58)49(62)56-43(51(64)65)33-37-22-16-14-17-23-37/h14-19,22-25,28-31,36,41-43,47H,3-13,20-21,26-27,32-35H2,1-2H3,(H2,52,58)(H2,53,61)(H,54,59)(H,55,63)(H,56,62)(H,57,60)(H,64,65)/t36?,41-,42-,43-,47-/m0/s1
InChIKey
TXVWWNFLHJUPEE-LYQGEQRNSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxopentan-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

912.5361 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.54338 301.1
[M+Na]+ 935.52532 303.0
[M-H]- 911.52882 306.3
[M+NH4]+ 930.56992 304.7
[M+K]+ 951.49926 294.8
[M+H-H2O]+ 895.53336 277.1
[M+HCOO]- 957.53430 304.6
[M+CH3COO]- 971.54995 330.8
[M+Na-2H]- 933.51077 337.6
[M]+ 912.53555 344.5
[M]- 912.53665 344.5
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.