CID 381818

Nsc668891

Structural Information

Molecular Formula
C24H28N2O7
SMILES
C1=CC=C(C=C1)COC(=O)CCC(C(=O)NC(CCC(=O)OCC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C24H28N2O7/c25-19(11-13-21(27)32-15-17-7-3-1-4-8-17)23(29)26-20(24(30)31)12-14-22(28)33-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,25H2,(H,26,29)(H,30,31)
InChIKey
BCTGJPYINPEJTQ-UHFFFAOYSA-N
Compound name
2-[(2-amino-5-oxo-5-phenylmethoxypentanoyl)amino]-5-oxo-5-phenylmethoxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.18964 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19692 209.3
[M+Na]+ 479.17886 207.6
[M-H]- 455.18236 211.9
[M+NH4]+ 474.22346 214.3
[M+K]+ 495.15280 206.6
[M+H-H2O]+ 439.18690 199.0
[M+HCOO]- 501.18784 226.2
[M+CH3COO]- 515.20349 234.1
[M+Na-2H]- 477.16431 205.0
[M]+ 456.18909 210.5
[M]- 456.19019 210.5
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.