CID 44276294

Chembl282137

Structural Information

Molecular Formula
C26H33N5O7
SMILES
C[C@@H](C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C26H33N5O7/c1-16(30-25(37)20(27)12-18-8-10-19(32)11-9-18)24(36)28-14-22(33)31(2)21(26(38)29-15-23(34)35)13-17-6-4-3-5-7-17/h3-11,16,20-21,32H,12-15,27H2,1-2H3,(H,28,36)(H,29,38)(H,30,37)(H,34,35)/t16-,20+,21+/m0/s1
InChIKey
RBGJOBQHUDGHJG-ZLGUVYLKSA-N
Compound name
2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2741
References

0
Patents

527.238 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.24528 221.4
[M+Na]+ 550.22722 221.5
[M+NH4]+ 545.27182 220.1
[M+K]+ 566.20116 223.0
[M-H]- 526.23072 220.8
[M+Na-2H]- 548.21267 220.9
[M]+ 527.23745 219.9
[M]- 527.23855 219.9
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.