CID 3012154

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

Structural Information

Molecular Formula
C48H72N8O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H72N8O10/c1-32(2)27-36(45(62)54-35(44(51)61)28-33-21-15-13-16-22-33)55-46(63)37(30-40(49)57)52-42(59)25-19-11-9-7-5-3-4-6-8-10-12-20-26-43(60)53-38(31-41(50)58)47(64)56-39(48(65)66)29-34-23-17-14-18-24-34/h13-18,21-24,32,35-39H,3-12,19-20,25-31H2,1-2H3,(H2,49,57)(H2,50,58)(H2,51,61)(H,52,59)(H,53,60)(H,54,62)(H,55,63)(H,56,64)(H,65,66)/t35-,36-,37-,38-,39-/m0/s1
InChIKey
OZWDJPDOCKYHHM-MQDBWYGVSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-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

920.5372 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.54448 301.0
[M+Na]+ 943.52642 298.7
[M-H]- 919.52992 306.6
[M+NH4]+ 938.57102 303.5
[M+K]+ 959.50036 294.1
[M+H-H2O]+ 903.53446 276.9
[M+HCOO]- 965.53540 303.2
[M+CH3COO]- 979.55105 336.4
[M+Na-2H]- 941.51187 341.5
[M]+ 920.53665 342.7
[M]- 920.53775 342.7
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.