67508-09-2 (C22H41NO3)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCCN(C)C)O)O)O

InChI

InChI=1S/C22H41NO3/c1-4-5-9-12-18(24)14-15-20-19(21(25)17-22(20)26)13-10-7-6-8-11-16-23(2)3/h7,10,14-15,18-22,24-26H,4-6,8-9,11-13,16-17H2,1-3H3/b10-7-,15-14+/t18-,19+,20+,21-,22+/m0/s1

InChIKey

VNLQPSLXSAMMMJ-PIOKUXGXSA-N

Compound name

(1R,3S,4R,5R)-4-[(Z)-7-(dimethylamino)hept-2-enyl]-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

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]+	368.315926	200.0
[M+Na]+	390.297868	200.6
[M-H]-	366.301374	198.6
[M+NH4]+	385.342473	212.8
[M+K]+	406.271808	195.8
[M+H-H2O]+	350.305910	193.2
[M+HCOO]-	412.306851	214.8
[M+CH3COO]-	426.322501	219.4
[M+Na-2H]-	388.283316	192.2
[M]+	367.30810142	200.4
[M]-	367.30919858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.315926

200.0

[M+Na]+

390.297868

200.6

[M-H]-

366.301374

198.6

[M+NH4]+

385.342473

212.8

[M+K]+

406.271808

195.8

[M+H-H2O]+

350.305910

193.2

[M+HCOO]-

412.306851

214.8

[M+CH3COO]-

426.322501

219.4

[M+Na-2H]-

388.283316

192.2

[M]+

367.30810142

200.4

[M]-

367.30919858

200.4

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

67508-09-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe