CID 168010389

(2s)-2-[[(2r)-2-[[(2r)-2-formamido-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

Structural Information

Molecular Formula
C31H35N3O8
SMILES
C1=CC(=CC=C1CC[C@H](C(=O)N[C@H](CCC2=CC=C(C=C2)O)C(=O)N[C@@H](CCC3=CC=C(C=C3)O)C(=O)O)NC=O)O
InChI
InChI=1S/C31H35N3O8/c35-19-32-26(16-7-20-1-10-23(36)11-2-20)29(39)33-27(17-8-21-3-12-24(37)13-4-21)30(40)34-28(31(41)42)18-9-22-5-14-25(38)15-6-22/h1-6,10-15,19,26-28,36-38H,7-9,16-18H2,(H,32,35)(H,33,39)(H,34,40)(H,41,42)/t26-,27-,28+/m1/s1
InChIKey
BUUWHVLIYGQPCB-FCEKVYKBSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2R)-2-formamido-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.24243 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.24971 234.4
[M+Na]+ 600.23165 230.2
[M-H]- 576.23515 236.7
[M+NH4]+ 595.27625 232.1
[M+K]+ 616.20559 228.6
[M+H-H2O]+ 560.23969 223.0
[M+HCOO]- 622.24063 247.2
[M+CH3COO]- 636.25628 258.1
[M+Na-2H]- 598.21710 228.6
[M]+ 577.24188 232.9
[M]- 577.24298 232.9
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.