PubChemLite - Levuglandin d2 (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1

InChIKey

MLLWPVVMXGUOHD-QNUMDXCLSA-N

Compound name

(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic 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]+	353.23226	191.3
[M+Na]+	375.21420	192.2
[M-H]-	351.21770	186.6
[M+NH4]+	370.25880	193.5
[M+K]+	391.18814	188.7
[M+H-H2O]+	335.22224	184.9
[M+HCOO]-	397.22318	193.3
[M+CH3COO]-	411.23883	212.5
[M+Na-2H]-	373.19965	184.2
[M]+	352.22443	194.4
[M]-	352.22553	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

191.3

[M+Na]+

375.21420

192.2

[M-H]-

351.21770

186.6

[M+NH4]+

370.25880

193.5

[M+K]+

391.18814

188.7

[M+H-H2O]+

335.22224

184.9

[M+HCOO]-

397.22318

193.3

[M+CH3COO]-

411.23883

212.5

[M+Na-2H]-

373.19965

184.2

[M]+

352.22443

194.4

[M]-

352.22553

194.4

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

Levuglandin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe