Jamaicamide e (C27H38N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CCC(=C)CCCC#C)/OC

InChI

InChI=1S/C27H38N2O4/c1-6-7-8-11-21(2)14-15-22(3)12-9-10-13-25(30)28-19-18-24(33-5)20-27(32)29-23(4)16-17-26(29)31/h1,9,12,16-17,20,22-23H,2,7-8,10-11,13-15,18-19H2,3-5H3,(H,28,30)/b12-9+,24-20+/t22?,23-/m0/s1

InChIKey

GTUHUBOUZMSNHS-VLTWHIACSA-N

Compound name

(E)-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyl-9-methylidenetetradec-4-en-13-ynamide

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]+	455.290446	216.0
[M+Na]+	477.272388	218.7
[M-H]-	453.275894	214.3
[M+NH4]+	472.316993	223.2
[M+K]+	493.246328	212.7
[M+H-H2O]+	437.280430	201.3
[M+HCOO]-	499.281371	225.5
[M+CH3COO]-	513.297021	240.3
[M+Na-2H]-	475.257836	205.3
[M]+	454.28262142	213.4
[M]-	454.28371858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.290446

216.0

[M+Na]+

477.272388

218.7

[M-H]-

453.275894

214.3

[M+NH4]+

472.316993

223.2

[M+K]+

493.246328

212.7

[M+H-H2O]+

437.280430

201.3

[M+HCOO]-

499.281371

225.5

[M+CH3COO]-

513.297021

240.3

[M+Na-2H]-

475.257836

205.3

[M]+

454.28262142

213.4

[M]-

454.28371858

213.4

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

Jamaicamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe