1a,1b-dihomo-prostaglandin d2 (C22H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCCCC(=O)O)O

InChI

InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-20,23-24H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-/m0/s1

InChIKey

GTNCJTYUJPEVBG-IBMUKCOMSA-N

Compound name

(Z)-9-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]non-7-enoic acid

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]+	381.263576	198.7
[M+Na]+	403.245518	200.2
[M-H]-	379.249024	196.0
[M+NH4]+	398.290123	210.3
[M+K]+	419.219458	194.4
[M+H-H2O]+	363.253560	192.5
[M+HCOO]-	425.254501	211.9
[M+CH3COO]-	439.270151	214.6
[M+Na-2H]-	401.230966	190.5
[M]+	380.25575142	199.5
[M]-	380.25684858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.263576

198.7

[M+Na]+

403.245518

200.2

[M-H]-

379.249024

196.0

[M+NH4]+

398.290123

210.3

[M+K]+

419.219458

194.4

[M+H-H2O]+

363.253560

192.5

[M+HCOO]-

425.254501

211.9

[M+CH3COO]-

439.270151

214.6

[M+Na-2H]-

401.230966

190.5

[M]+

380.25575142

199.5

[M]-

380.25684858

199.5

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

1a,1b-dihomo-prostaglandin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe