CID 3012182

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

Structural Information

Molecular Formula
C45H75N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=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](CC(C)C)C(=O)O
InChI
InChI=1S/C45H75N7O10/c1-29(2)25-34(42(58)49-33(41(47)57)27-32-21-17-16-18-22-32)50-44(60)40(31(5)53)52-39(56)24-20-15-13-11-9-7-6-8-10-12-14-19-23-38(55)48-35(28-37(46)54)43(59)51-36(45(61)62)26-30(3)4/h16-18,21-22,29-31,33-36,40,53H,6-15,19-20,23-28H2,1-5H3,(H2,46,54)(H2,47,57)(H,48,55)(H,49,58)(H,50,60)(H,51,59)(H,52,56)(H,61,62)/t31?,33-,34-,35-,36-,40-/m0/s1
InChIKey
XBHGBNKNRNBUGK-NMTKTUNASA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

873.55756 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.56484 292.3
[M+Na]+ 896.54678 289.4
[M-H]- 872.55028 297.8
[M+NH4]+ 891.59138 294.6
[M+K]+ 912.52072 284.0
[M+H-H2O]+ 856.55482 269.7
[M+HCOO]- 918.55576 294.6
[M+CH3COO]- 932.57141 326.8
[M+Na-2H]- 894.53223 332.4
[M]+ 873.55701 331.9
[M]- 873.55811 331.9
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.