CID 126483021

2071683-99-1

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 191.2
[M+Na]+ 382.21012 195.0
[M-H]- 358.21362 193.6
[M+NH4]+ 377.25472 204.5
[M+K]+ 398.18406 192.8
[M+H-H2O]+ 342.21816 183.1
[M+HCOO]- 404.21910 210.2
[M+CH3COO]- 418.23475 223.4
[M+Na-2H]- 380.19557 188.0
[M]+ 359.22035 194.4
[M]- 359.22145 194.4
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