PubChemLite - 15-deoxy-delta12,14-prostaglandin j2-2-glycerol ester (C23H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6-,21-13+/t19-/m0/s1

InChIKey

JGKIBUMNHSZUSL-WZOKZYBXSA-N

Compound name

1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

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]+	391.24791	201.7
[M+Na]+	413.22985	206.6
[M+NH4]+	408.27445	203.9
[M+K]+	429.20379	202.5
[M-H]-	389.23335	198.1
[M+Na-2H]-	411.21530	198.7
[M]+	390.24008	200.5
[M]-	390.24118	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

201.7

[M+Na]+

413.22985

206.6

[M+NH4]+

408.27445

203.9

[M+K]+

429.20379

202.5

[M-H]-

389.23335

198.1

[M+Na-2H]-

411.21530

198.7

[M]+

390.24008

200.5

[M]-

390.24118

200.5

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

15-deoxy-delta12,14-prostaglandin j2-2-glycerol ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe