851761-42-7 (C23H39NO6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)NC(CO)CO)O

InChI

InChI=1S/C23H39NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-21,25-28H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-/m0/s1

InChIKey

YRUGYYZQISUWGN-AVMYJHFGSA-N

Compound name

(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide

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]+	426.285016	208.9
[M+Na]+	448.266958	208.0
[M-H]-	424.270464	204.6
[M+NH4]+	443.311563	217.4
[M+K]+	464.240898	202.9
[M+H-H2O]+	408.275000	202.1
[M+HCOO]-	470.275941	220.4
[M+CH3COO]-	484.291591	223.2
[M+Na-2H]-	446.252406	199.3
[M]+	425.27719142	208.1
[M]-	425.27828858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.285016

208.9

[M+Na]+

448.266958

208.0

[M-H]-

424.270464

204.6

[M+NH4]+

443.311563

217.4

[M+K]+

464.240898

202.9

[M+H-H2O]+

408.275000

202.1

[M+HCOO]-

470.275941

220.4

[M+CH3COO]-

484.291591

223.2

[M+Na-2H]-

446.252406

199.3

[M]+

425.27719142

208.1

[M]-

425.27828858

208.1

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

851761-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe