CID 13734199

Dansyl-l-phenylalanine

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKey
GPIOGTIFRDHWSB-SFHVURJKSA-N
Compound name
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

84
Patents

398.13004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 190.9
[M+Na]+ 421.11926 195.2
[M-H]- 397.12276 197.6
[M+NH4]+ 416.16386 201.9
[M+K]+ 437.09320 191.5
[M+H-H2O]+ 381.12730 182.4
[M+HCOO]- 443.12824 206.1
[M+CH3COO]- 457.14389 225.8
[M+Na-2H]- 419.10471 194.4
[M]+ 398.12949 194.0
[M]- 398.13059 194.0
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