CID 137698923

1998596-44-3

Structural Information

Molecular Formula
C27H22N2O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC5=C(C=C4)N=CC=C5)C(=O)O
InChI
InChI=1S/C27H22N2O4/c30-26(31)25(15-17-11-12-24-18(14-17)6-5-13-28-24)29-27(32)33-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-14,23,25H,15-16H2,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKey
SDOCAXUVRCYHEN-RUZDIDTESA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15796 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16524 202.8
[M+Na]+ 461.14718 207.1
[M-H]- 437.15068 208.8
[M+NH4]+ 456.19178 213.2
[M+K]+ 477.12112 201.5
[M+H-H2O]+ 421.15522 192.8
[M+HCOO]- 483.15616 218.3
[M+CH3COO]- 497.17181 210.2
[M+Na-2H]- 459.13263 205.1
[M]+ 438.15741 204.2
[M]- 438.15851 204.2
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.