CID 5277571

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

Structural Information

Molecular Formula
C44H66N6O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C44H66N6O9/c1-3-30(2)40(43(57)48-34(41(46)55)27-31-19-15-14-16-20-31)50-39(54)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(53)47-35(29-37(45)52)42(56)49-36(44(58)59)28-32-23-25-33(51)26-24-32/h14-16,19-20,23-26,30,34-36,40,51H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,45,52)(H2,46,55)(H,47,53)(H,48,57)(H,49,56)(H,50,54)(H,58,59)/t30?,34-,35-,36-,40-/m0/s1
InChIKey
MIOQWVDIXPAPHQ-SKRWQOGJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.48914 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.49642 283.6
[M+Na]+ 845.47836 284.1
[M-H]- 821.48186 287.5
[M+NH4]+ 840.52296 286.5
[M+K]+ 861.45230 277.6
[M+H-H2O]+ 805.48640 261.1
[M+HCOO]- 867.48734 286.8
[M+CH3COO]- 881.50299 315.7
[M+Na-2H]- 843.46381 320.1
[M]+ 822.48859 322.7
[M]- 822.48969 322.7
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.