CID 49767762

3-[[(5s)-6-benzyloxy-5-(benzyloxycarbonylamino)-6-oxo-hexyl]carbamoyl]-3-hydroxy-5-methoxy-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H34N2O10
SMILES
COC(=O)CC(CC(=O)O)(C(=O)NCCCC[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C28H34N2O10/c1-38-24(33)17-28(37,16-23(31)32)26(35)29-15-9-8-14-22(25(34)39-18-20-10-4-2-5-11-20)30-27(36)40-19-21-12-6-3-7-13-21/h2-7,10-13,22,37H,8-9,14-19H2,1H3,(H,29,35)(H,30,36)(H,31,32)/t22-,28?/m0/s1
InChIKey
SHQIXXHPYAQRMU-XYXHBKGXSA-N
Compound name
3-hydroxy-5-methoxy-5-oxo-3-[[(5S)-6-oxo-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2214 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.22868 227.8
[M+Na]+ 581.21062 223.7
[M-H]- 557.21412 229.0
[M+NH4]+ 576.25522 215.1
[M+K]+ 597.18456 224.7
[M+H-H2O]+ 541.21866 217.3
[M+HCOO]- 603.21960 212.8
[M+CH3COO]- 617.23525 249.0
[M+Na-2H]- 579.19607 225.0
[M]+ 558.22085 232.4
[M]- 558.22195 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.