CID 5287515

Ru85493

Structural Information

Molecular Formula
C32H36N3O9P
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C=C1)OCC(=O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1
InChIKey
MWEWSHNGVWABKG-SVBPBHIXSA-N
Compound name
2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphonophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

637.21893 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.22621 244.4
[M+Na]+ 660.20815 239.9
[M-H]- 636.21165 250.1
[M+NH4]+ 655.25275 240.0
[M+K]+ 676.18209 246.6
[M+H-H2O]+ 620.21619 231.2
[M+HCOO]- 682.21713 258.1
[M+CH3COO]- 696.23278 263.9
[M+Na-2H]- 658.19360 237.6
[M]+ 637.21838 239.2
[M]- 637.21948 239.2
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

patents stripe