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 225.2
[M+Na]+ 550.22722 220.4
[M-H]- 526.23072 228.0
[M+NH4]+ 545.27182 226.4
[M+K]+ 566.20116 222.6
[M+H-H2O]+ 510.23526 214.6
[M+HCOO]- 572.23620 241.8
[M+CH3COO]- 586.25185 259.6
[M+Na-2H]- 548.21267 218.1
[M]+ 527.23745 222.9
[M]- 527.23855 222.9
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.