Beru'amide (C22H34ClNO4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](C/C=C/Cl)OC(=O)C)C(=O)/C=C/CCNC(=O)CC/C=C/C(C)(C)C

InChI

InChI=1S/C22H34ClNO4/c1-17(20(12-10-15-23)28-18(2)25)19(26)11-7-9-16-24-21(27)13-6-8-14-22(3,4)5/h7-8,10-11,14-15,17,20H,6,9,12-13,16H2,1-5H3,(H,24,27)/b11-7+,14-8+,15-10+/t17-,20-/m0/s1

InChIKey

SHCKYCWOVJFZKS-NAWCJDCWSA-N

Compound name

[(1E,4S,5R,7E)-1-chloro-10-[[(E)-6,6-dimethylhept-4-enoyl]amino]-5-methyl-6-oxodeca-1,7-dien-4-yl] acetate

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]+	412.224926	203.4
[M+Na]+	434.206868	205.6
[M-H]-	410.210374	202.0
[M+NH4]+	429.251473	213.7
[M+K]+	450.180808	200.5
[M+H-H2O]+	394.214910	198.2
[M+HCOO]-	456.215851	210.9
[M+CH3COO]-	470.231501	226.5
[M+Na-2H]-	432.192316	197.6
[M]+	411.21710142	209.6
[M]-	411.21819858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.224926

203.4

[M+Na]+

434.206868

205.6

[M-H]-

410.210374

202.0

[M+NH4]+

429.251473

213.7

[M+K]+

450.180808

200.5

[M+H-H2O]+

394.214910

198.2

[M+HCOO]-

456.215851

210.9

[M+CH3COO]-

470.231501

226.5

[M+Na-2H]-

432.192316

197.6

[M]+

411.21710142

209.6

[M]-

411.21819858

209.6

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

Beru'amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe