CID 21074399

29738-86-1

Structural Information

Molecular Formula
C21H22N4O4
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N
InChI
InChI=1S/C21H22N4O4/c22-20(27)18(10-15-11-23-17-9-5-4-8-16(15)17)25-19(26)12-24-21(28)29-13-14-6-2-1-3-7-14/h1-9,11,18,23H,10,12-13H2,(H2,22,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKey
WZILGSLFFWZTOV-SFHVURJKSA-N
Compound name
benzyl N-[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

394.1641 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 192.9
[M+Na]+ 417.15332 200.3
[M+NH4]+ 412.19792 196.7
[M+K]+ 433.12726 198.1
[M-H]- 393.15682 194.8
[M+Na-2H]- 415.13877 197.1
[M]+ 394.16355 193.8
[M]- 394.16465 193.8
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