PubChemLite - Bdbm9747 (C27H44N4O6)

Structural Information

Molecular Formula

SMILES

CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H44N4O6/c1-9-11-18(20(32)23(34)28-14-10-2)29-22(33)19-16-12-13-17(15-16)31(19)24(35)21(26(3,4)5)30-25(36)37-27(6,7)8/h10,16-19,21H,2,9,11-15H2,1,3-8H3,(H,28,34)(H,29,33)(H,30,36)/t16?,17?,18?,19-,21+/m0/s1

InChIKey

XGSMFFHGIXCNMG-VIMZLGPTSA-N

Compound name

tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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]+	521.33338	228.6
[M+Na]+	543.31532	225.4
[M-H]-	519.31882	228.2
[M+NH4]+	538.35992	239.3
[M+K]+	559.28926	226.4
[M+H-H2O]+	503.32336	224.0
[M+HCOO]-	565.32430	229.6
[M+CH3COO]-	579.33995	254.4
[M+Na-2H]-	541.30077	222.2
[M]+	520.32555	230.4
[M]-	520.32665	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.33338

228.6

[M+Na]+

543.31532

225.4

[M-H]-

519.31882

228.2

[M+NH4]+

538.35992

239.3

[M+K]+

559.28926

226.4

[M+H-H2O]+

503.32336

224.0

[M+HCOO]-

565.32430

229.6

[M+CH3COO]-

579.33995

254.4

[M+Na-2H]-

541.30077

222.2

[M]+

520.32555

230.4

[M]-

520.32665

230.4

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

Bdbm9747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe