CID 155802169

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

Structural Information

Molecular Formula
C34H50N4O8S
SMILES
CCCCCCC[C@H]([C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@H](CCSC)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C34H50N4O8S/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(18-19-47-3)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-/m1/s1
InChIKey
KZYJLFZLBGWRQQ-XZTOTZIXSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.33496 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.34224 260.4
[M+Na]+ 697.32418 250.8
[M-H]- 673.32768 249.1
[M+NH4]+ 692.36878 248.7
[M+K]+ 713.29812 251.4
[M+H-H2O]+ 657.33222 249.8
[M+HCOO]- 719.33316 228.7
[M+CH3COO]- 733.34881 280.8
[M+Na-2H]- 695.30963 288.2
[M]+ 674.33441 232.4
[M]- 674.33551 232.4
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.