CID 3012123

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

Structural Information

Molecular Formula
C49H75N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)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/C49H75N7O10/c1-33(2)30-38(46(62)53-37(45(51)61)29-28-35-22-16-14-17-23-35)54-48(64)44(34(3)57)56-43(60)27-21-13-11-9-7-5-4-6-8-10-12-20-26-42(59)52-39(32-41(50)58)47(63)55-40(49(65)66)31-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,44,57H,4-13,20-21,26-32H2,1-3H3,(H2,50,58)(H2,51,61)(H,52,59)(H,53,62)(H,54,64)(H,55,63)(H,56,60)(H,65,66)/t34?,37-,38-,39-,40-,44-/m0/s1
InChIKey
XMRCTFGESIWZSQ-BDINZGKHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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

921.55756 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.56484 301.1
[M+Na]+ 944.54678 299.5
[M-H]- 920.55028 306.8
[M+NH4]+ 939.59138 303.8
[M+K]+ 960.52072 293.6
[M+H-H2O]+ 904.55482 277.0
[M+HCOO]- 966.55576 303.6
[M+CH3COO]- 980.57141 333.2
[M+Na-2H]- 942.53223 340.5
[M]+ 921.55701 342.9
[M]- 921.55811 342.9
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.