CID 5277540

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-[(4-hydroxy-3,5-diiodo-phenyl)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
C44H64I2N6O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C(=C1)I)O)I)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/C44H64I2N6O9/c1-3-28(2)39(43(59)50-33(41(48)57)26-30-23-31(45)40(56)32(46)24-30)52-38(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-37(54)49-34(27-36(47)53)42(58)51-35(44(60)61)25-29-19-15-14-16-20-29/h14-16,19-20,23-24,28,33-35,39,56H,3-13,17-18,21-22,25-27H2,1-2H3,(H2,47,53)(H2,48,57)(H,49,54)(H,50,59)(H,51,58)(H,52,55)(H,60,61)/t28?,33-,34-,35-,39-/m0/s1
InChIKey
HXJGBIRKVQUXSX-CSVUQDGFSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3,5-diiodophenyl)-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

1074.2825 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.2898 303.0
[M+Na]+ 1097.2717 303.4
[M-H]- 1073.2752 306.2
[M+NH4]+ 1092.3163 305.0
[M+K]+ 1113.2457 297.2
[M+H-H2O]+ 1057.2798 285.0
[M+HCOO]- 1119.2807 305.0
[M+CH3COO]- 1133.2964 314.0
[M+Na-2H]- 1095.2572 331.9
[M]+ 1074.2820 330.8
[M]- 1074.2830 330.8
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.