Fischerellin a (C26H36N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCC#CC#C/C=C/CC(C)C[C@H]1C[C@H](C(=N1)C2=C(C(N(C2=O)C)C)O)C

InChI

InChI=1S/C26H36N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-19(2)17-22-18-20(3)24(27-22)23-25(29)21(4)28(5)26(23)30/h14-15,19-22,29H,6-9,16-18H2,1-5H3/b15-14+/t19?,20-,21?,22+/m1/s1

InChIKey

ZZLORXCOISZFNX-FNTLVUBCSA-N

Compound name

3-hydroxy-1,2-dimethyl-4-[(2S,4R)-4-methyl-2-[(E)-2-methyltetradec-4-en-6,8-diynyl]-3,4-dihydro-2H-pyrrol-5-yl]-2H-pyrrol-5-one

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]+	409.284956	193.7
[M+Na]+	431.266898	202.0
[M-H]-	407.270404	193.6
[M+NH4]+	426.311503	201.0
[M+K]+	447.240838	193.8
[M+H-H2O]+	391.274940	177.2
[M+HCOO]-	453.275881	197.5
[M+CH3COO]-	467.291531	236.5
[M+Na-2H]-	429.252346	184.8
[M]+	408.27713142	186.5
[M]-	408.27822858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.284956

193.7

[M+Na]+

431.266898

202.0

[M-H]-

407.270404

193.6

[M+NH4]+

426.311503

201.0

[M+K]+

447.240838

193.8

[M+H-H2O]+

391.274940

177.2

[M+HCOO]-

453.275881

197.5

[M+CH3COO]-

467.291531

236.5

[M+Na-2H]-

429.252346

184.8

[M]+

408.27713142

186.5

[M]-

408.27822858

186.5

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

Fischerellin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe