CID 137935576

2002477-91-8

Structural Information

Molecular Formula
C28H24N2O4
SMILES
CC1=NC2=C(C=C1)C=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C28H24N2O4/c1-17-10-12-19-14-18(11-13-25(19)29-17)15-26(27(31)32)30-28(33)34-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-14,24,26H,15-16H2,1H3,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKey
XFWIFTLRZYWYGW-SANMLTNESA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylquinolin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1736 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18088 208.3
[M+Na]+ 475.16282 213.1
[M-H]- 451.16632 214.5
[M+NH4]+ 470.20742 218.5
[M+K]+ 491.13676 207.4
[M+H-H2O]+ 435.17086 198.4
[M+HCOO]- 497.17180 223.4
[M+CH3COO]- 511.18745 215.6
[M+Na-2H]- 473.14827 209.4
[M]+ 452.17305 210.5
[M]- 452.17415 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.