CID 5277546

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-[(4-aminophenyl)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
C44H67N7O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N)C(=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/C44H67N7O8/c1-3-30(2)40(43(57)49-34(41(47)55)27-32-23-25-33(45)26-24-32)51-39(54)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(53)48-35(29-37(46)52)42(56)50-36(44(58)59)28-31-19-15-14-16-20-31/h14-16,19-20,23-26,30,34-36,40H,3-13,17-18,21-22,27-29,45H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,54)(H,58,59)/t30?,34-,35-,36-,40-/m0/s1
InChIKey
QJDGDSNPNTUMCJ-SKRWQOGJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-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

821.5051 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.51238 286.1
[M+Na]+ 844.49432 286.6
[M-H]- 820.49782 289.9
[M+NH4]+ 839.53892 289.1
[M+K]+ 860.46826 281.2
[M+H-H2O]+ 804.50236 263.6
[M+HCOO]- 866.50330 289.3
[M+CH3COO]- 880.51895 320.0
[M+Na-2H]- 842.47977 324.1
[M]+ 821.50455 327.3
[M]- 821.50565 327.3
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.