Efegatran (C21H32N6O3)

Structural Information

Molecular Formula

SMILES

CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O

InChI

InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1

InChIKey

KAGLWQUWUNBAOO-KSZLIROESA-N

Compound name

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.260876	200.8
[M+Na]+	439.242818	198.5
[M-H]-	415.246324	204.9
[M+NH4]+	434.287423	208.9
[M+K]+	455.216758	197.0
[M+H-H2O]+	399.250860	190.1
[M+HCOO]-	461.251801	221.2
[M+CH3COO]-	475.267451	240.2
[M+Na-2H]-	437.228266	196.2
[M]+	416.25305142	195.6
[M]-	416.25414858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.260876

200.8

[M+Na]+

439.242818

198.5

[M-H]-

415.246324

204.9

[M+NH4]+

434.287423

208.9

[M+K]+

455.216758

197.0

[M+H-H2O]+

399.250860

190.1

[M+HCOO]-

461.251801

221.2

[M+CH3COO]-

475.267451

240.2

[M+Na-2H]-

437.228266

196.2

[M]+

416.25305142

195.6

[M]-

416.25414858

195.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Efegatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe