CID 126483021

Nlg802

Structural Information

Molecular Formula
C20H29N3O3
SMILES
CCOC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C20H29N3O3/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24)/t16-,17+/m0/s1
InChIKey
WXTSKOFJNRRBHP-DLBZAZTESA-N
Compound name
ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

158
Patents

359.2209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.22818 188.5
[M+Na]+ 382.21012 195.4
[M+NH4]+ 377.25472 192.9
[M+K]+ 398.18406 193.6
[M-H]- 358.21362 188.3
[M+Na-2H]- 380.19557 189.5
[M]+ 359.22035 188.8
[M]- 359.22145 188.8
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