CID 98767

Boc-trp-osu

Structural Information

Molecular Formula
C20H23N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C20H23N3O6/c1-20(2,3)28-19(27)22-15(18(26)29-23-16(24)8-9-17(23)25)10-12-11-21-14-7-5-4-6-13(12)14/h4-7,11,15,21H,8-10H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKey
CPJXMXQYRHNIFU-HNNXBMFYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

138
Patents

401.1587 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.165976 193.0
[M+Na]+ 424.147918 197.7
[M-H]- 400.151424 197.3
[M+NH4]+ 419.192523 204.4
[M+K]+ 440.121858 195.7
[M+H-H2O]+ 384.155960 185.8
[M+HCOO]- 446.156901 209.4
[M+CH3COO]- 460.172551 219.5
[M+Na-2H]- 422.133366 191.7
[M]+ 401.15815142 195.9
[M]- 401.15924858 195.9
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