PubChemLite - 15-methyl-15s-prostaglandin e1 (C21H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1

InChIKey

OMNFCPCBKCERJP-XBZFKEOQSA-N

Compound name

7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic 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]+	369.26358	194.7
[M+Na]+	391.24552	196.8
[M-H]-	367.24902	192.3
[M+NH4]+	386.29012	207.0
[M+K]+	407.21946	192.0
[M+H-H2O]+	351.25356	189.3
[M+HCOO]-	413.25450	207.4
[M+CH3COO]-	427.27015	212.5
[M+Na-2H]-	389.23097	189.4
[M]+	368.25575	196.2
[M]-	368.25685	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.26358

194.7

[M+Na]+

391.24552

196.8

[M-H]-

367.24902

192.3

[M+NH4]+

386.29012

207.0

[M+K]+

407.21946

192.0

[M+H-H2O]+

351.25356

189.3

[M+HCOO]-

413.25450

207.4

[M+CH3COO]-

427.27015

212.5

[M+Na-2H]-

389.23097

189.4

[M]+

368.25575

196.2

[M]-

368.25685

196.2

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

15-methyl-15s-prostaglandin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe