PubChemLite - Nsc695040 (C28H26O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCOC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H26O12/c1-17(29)37-23-9-5-21(15-25(23)39-19(3)31)7-11-27(33)35-13-14-36-28(34)12-8-22-6-10-24(38-18(2)30)26(16-22)40-20(4)32/h5-12,15-16H,13-14H2,1-4H3/b11-7+,12-8+

InChIKey

QETYVBBQYZJOIU-MKICQXMISA-N

Compound name

2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-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]+	555.14974	219.9
[M+Na]+	577.13168	222.6
[M-H]-	553.13518	225.6
[M+NH4]+	572.17628	228.9
[M+K]+	593.10562	223.9
[M+H-H2O]+	537.13972	210.0
[M+HCOO]-	599.14066	227.7
[M+CH3COO]-	613.15631	247.8
[M+Na-2H]-	575.11713	213.6
[M]+	554.14191	232.6
[M]-	554.14301	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.14974

219.9

[M+Na]+

577.13168

222.6

[M-H]-

553.13518

225.6

[M+NH4]+

572.17628

228.9

[M+K]+

593.10562

223.9

[M+H-H2O]+

537.13972

210.0

[M+HCOO]-

599.14066

227.7

[M+CH3COO]-

613.15631

247.8

[M+Na-2H]-

575.11713

213.6

[M]+

554.14191

232.6

[M]-

554.14301

232.6

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

Nsc695040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe