CID 126483021

Nlg-1564

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
2
Annotation Hits

0
References

51
Patents

359.2209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.228176 191.2
[M+Na]+ 382.210118 195.0
[M-H]- 358.213624 193.6
[M+NH4]+ 377.254723 204.5
[M+K]+ 398.184058 192.8
[M+H-H2O]+ 342.218160 183.1
[M+HCOO]- 404.219101 210.2
[M+CH3COO]- 418.234751 223.4
[M+Na-2H]- 380.195566 188.0
[M]+ 359.22035142 194.4
[M]- 359.22144858 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