CID 2761799

(2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C24H20N2O6
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)[N+](=O)[O-]
InChI
InChI=1S/C24H20N2O6/c27-23(28)21(13-15-7-1-6-12-22(15)26(30)31)25-24(29)32-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1
InChIKey
KVLRWXBYPKSBFY-NRFANRHFSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

432.13214 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13942 198.6
[M+Na]+ 455.12136 200.5
[M-H]- 431.12486 205.0
[M+NH4]+ 450.16596 208.6
[M+K]+ 471.09530 193.0
[M+H-H2O]+ 415.12940 194.3
[M+HCOO]- 477.13034 217.7
[M+CH3COO]- 491.14599 222.3
[M+Na-2H]- 453.10681 201.9
[M]+ 432.13159 198.5
[M]- 432.13269 198.5
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

patents stripe