PubChemLite - 11-deoxy-16,16-dimethyl-pge2 (C22H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,13,15,17-18,20,24H,4-5,7,9-12,14,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1

InChIKey

LLVVDFDWPQHXBA-QEJIITRLSA-N

Compound name

(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-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]+	365.26863	195.8
[M+Na]+	387.25057	197.5
[M-H]-	363.25407	194.6
[M+NH4]+	382.29517	208.8
[M+K]+	403.22451	192.4
[M+H-H2O]+	347.25861	190.2
[M+HCOO]-	409.25955	208.8
[M+CH3COO]-	423.27520	213.8
[M+Na-2H]-	385.23602	189.7
[M]+	364.26080	196.3
[M]-	364.26190	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.26863

195.8

[M+Na]+

387.25057

197.5

[M-H]-

363.25407

194.6

[M+NH4]+

382.29517

208.8

[M+K]+

403.22451

192.4

[M+H-H2O]+

347.25861

190.2

[M+HCOO]-

409.25955

208.8

[M+CH3COO]-

423.27520

213.8

[M+Na-2H]-

385.23602

189.7

[M]+

364.26080

196.3

[M]-

364.26190

196.3

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

11-deoxy-16,16-dimethyl-pge2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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