CID 99934

Tryptophan, n-acetyl-, 4-nitrophenyl ester

Structural Information

Molecular Formula
C19H17N3O5
SMILES
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O5/c1-12(23)21-18(10-13-11-20-17-5-3-2-4-16(13)17)19(24)27-15-8-6-14(7-9-15)22(25)26/h2-9,11,18,20H,10H2,1H3,(H,21,23)
InChIKey
QCLCPFXPLVJTLB-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-acetamido-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.11682 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12410 182.1
[M+Na]+ 390.10604 186.0
[M-H]- 366.10954 187.3
[M+NH4]+ 385.15064 193.0
[M+K]+ 406.07998 178.4
[M+H-H2O]+ 350.11408 177.8
[M+HCOO]- 412.11502 203.7
[M+CH3COO]- 426.13067 208.4
[M+Na-2H]- 388.09149 186.6
[M]+ 367.11627 181.8
[M]- 367.11737 181.8
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

No patent data available for this compound.