PubChemLite - 882073-43-0 (C29H40O6)

Structural Information

Molecular Formula

SMILES

CCCC1C2C(C(OC(O2)C3=CC=C(C=C3)CCC)C(CO)O)OC(O1)C4=CC=C(C=C4)CCC

InChI

InChI=1S/C29H40O6/c1-4-7-19-10-14-21(15-11-19)28-32-24(9-6-3)26-27(35-28)25(23(31)18-30)33-29(34-26)22-16-12-20(8-5-2)13-17-22/h10-17,23-31H,4-9,18H2,1-3H3

InChIKey

PIYNPBVOTLQBTC-UHFFFAOYSA-N

Compound name

1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

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]+	485.28978	229.3
[M+Na]+	507.27172	231.0
[M-H]-	483.27522	237.8
[M+NH4]+	502.31632	230.6
[M+K]+	523.24566	230.8
[M+H-H2O]+	467.27976	218.7
[M+HCOO]-	529.28070	235.2
[M+CH3COO]-	543.29635	239.9
[M+Na-2H]-	505.25717	225.8
[M]+	484.28195	231.4
[M]-	484.28305	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.28978

229.3

[M+Na]+

507.27172

231.0

[M-H]-

483.27522

237.8

[M+NH4]+

502.31632

230.6

[M+K]+

523.24566

230.8

[M+H-H2O]+

467.27976

218.7

[M+HCOO]-

529.28070

235.2

[M+CH3COO]-

543.29635

239.9

[M+Na-2H]-

505.25717

225.8

[M]+

484.28195

231.4

[M]-

484.28305

231.4

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

882073-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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