CID 155802425

(2r)-2-[[(2r)-2-[[(2r)-2-[[(2r,3r)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CCCCCCC[C@H]([C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@H](CCS(=O)C)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)32(43)36-27(20-22-10-14-24(39)15-11-22)33(44)38(2)29(18-19-48(3)47)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m1/s1
InChIKey
XQNUUSDGKKQDOZ-HSUXGAPZSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.32983 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33711 255.8
[M+Na]+ 713.31905 259.9
[M-H]- 689.32255 250.5
[M+NH4]+ 708.36365 250.2
[M+K]+ 729.29299 251.1
[M+H-H2O]+ 673.32709 236.2
[M+HCOO]- 735.32803 226.2
[M+CH3COO]- 749.34368 283.4
[M+Na-2H]- 711.30450 288.9
[M]+ 690.32928 297.3
[M]- 690.33038 297.3
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.