PubChemLite - Fr-111142 (C22H34O7)

Structural Information

Molecular Formula

SMILES

CC(C(/C=C/C(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C)O)O

InChI

InChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14?,15?,16-,17-,19-,20-,21+,22+/m1/s1

InChIKey

PBVLBMJXKARLBU-VWNABXHMSA-N

Compound name

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-4,5-dihydroxyhex-2-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]+	411.23772	193.4
[M+Na]+	433.21966	196.9
[M-H]-	409.22316	199.9
[M+NH4]+	428.26426	194.6
[M+K]+	449.19360	198.8
[M+H-H2O]+	393.22770	190.5
[M+HCOO]-	455.22864	199.6
[M+CH3COO]-	469.24429	227.1
[M+Na-2H]-	431.20511	190.7
[M]+	410.22989	201.6
[M]-	410.23099	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.23772

193.4

[M+Na]+

433.21966

196.9

[M-H]-

409.22316

199.9

[M+NH4]+

428.26426

194.6

[M+K]+

449.19360

198.8

[M+H-H2O]+

393.22770

190.5

[M+HCOO]-

455.22864

199.6

[M+CH3COO]-

469.24429

227.1

[M+Na-2H]-

431.20511

190.7

[M]+

410.22989

201.6

[M]-

410.23099

201.6

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

Fr-111142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe