PubChemLite - Blxa4 (C22H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H](/C=C/C1=CC=CC=C1/C=C/[C@H]([C@H](CCCC(=O)O)O)O)O

InChI

InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1

InChIKey

HEDVTGFTYROYFE-RREUNBNVSA-N

Compound name

(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-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]+	377.23226	196.7
[M+Na]+	399.21420	197.2
[M-H]-	375.21770	192.8
[M+NH4]+	394.25880	205.3
[M+K]+	415.18814	192.0
[M+H-H2O]+	359.22224	189.5
[M+HCOO]-	421.22318	208.4
[M+CH3COO]-	435.23883	211.6
[M+Na-2H]-	397.19965	190.5
[M]+	376.22443	196.5
[M]-	376.22553	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

196.7

[M+Na]+

399.21420

197.2

[M-H]-

375.21770

192.8

[M+NH4]+

394.25880

205.3

[M+K]+

415.18814

192.0

[M+H-H2O]+

359.22224

189.5

[M+HCOO]-

421.22318

208.4

[M+CH3COO]-

435.23883

211.6

[M+Na-2H]-

397.19965

190.5

[M]+

376.22443

196.5

[M]-

376.22553

196.5

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

Blxa4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe