20-isopropylidene prostaglandin e2 (C23H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H36O5/c1-17(2)10-6-5-7-11-18(24)14-15-20-19(21(25)16-22(20)26)12-8-3-4-9-13-23(27)28/h3,8,10,14-15,18-20,22,24,26H,4-7,9,11-13,16H2,1-2H3,(H,27,28)/b8-3-,15-14+/t18-,19+,20+,22+/m0/s1

InChIKey

STPUFZJFXIWGCZ-SIIFEQSASA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-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]+	393.263576	202.0
[M+Na]+	415.245518	203.2
[M-H]-	391.249024	199.3
[M+NH4]+	410.290123	213.1
[M+K]+	431.219458	197.3
[M+H-H2O]+	375.253560	196.0
[M+HCOO]-	437.254501	214.1
[M+CH3COO]-	451.270151	217.0
[M+Na-2H]-	413.230966	192.2
[M]+	392.25575142	201.8
[M]-	392.25684858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.263576

202.0

[M+Na]+

415.245518

203.2

[M-H]-

391.249024

199.3

[M+NH4]+

410.290123

213.1

[M+K]+

431.219458

197.3

[M+H-H2O]+

375.253560

196.0

[M+HCOO]-

437.254501

214.1

[M+CH3COO]-

451.270151

217.0

[M+Na-2H]-

413.230966

192.2

[M]+

392.25575142

201.8

[M]-

392.25684858

201.8

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

20-isopropylidene prostaglandin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe