PubChemLite - Nsc686759 (C26H32O7)

Structural Information

Molecular Formula

SMILES

CCC1C2=CC(=O)OC3=C2C(=C(C(=C3C(C(C)CC)OC(=O)C)OC(=O)C)CC=C(C)C)O1

InChI

InChI=1S/C26H32O7/c1-8-14(5)23(30-15(6)27)22-25(31-16(7)28)17(11-10-13(3)4)24-21-18(19(9-2)32-24)12-20(29)33-26(21)22/h10,12,14,19,23H,8-9,11H2,1-7H3

InChIKey

CDSONQXELDISID-UHFFFAOYSA-N

Compound name

[9-(1-acetyloxy-2-methylbutyl)-3-ethyl-11-(3-methylbut-2-enyl)-6-oxo-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-10-yl] acetate

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]+	457.22208	213.0
[M+Na]+	479.20402	218.8
[M-H]-	455.20752	218.6
[M+NH4]+	474.24862	223.5
[M+K]+	495.17796	218.9
[M+H-H2O]+	439.21206	206.9
[M+HCOO]-	501.21300	225.5
[M+CH3COO]-	515.22865	240.8
[M+Na-2H]-	477.18947	207.7
[M]+	456.21425	224.9
[M]-	456.21535	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

213.0

[M+Na]+

479.20402

218.8

[M-H]-

455.20752

218.6

[M+NH4]+

474.24862

223.5

[M+K]+

495.17796

218.9

[M+H-H2O]+

439.21206

206.9

[M+HCOO]-

501.21300

225.5

[M+CH3COO]-

515.22865

240.8

[M+Na-2H]-

477.18947

207.7

[M]+

456.21425

224.9

[M]-

456.21535

224.9

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

Nsc686759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe