PubChemLite - Mls000697622 (C28H36O10)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C=C1OCOC)OCOC)C(=O)/C=C/C2=CC(=C(C=C2)OCOC)OCOC)O)C

InChI

InChI=1S/C28H36O10/c1-19(2)7-10-21-24(36-16-32-4)14-26(38-18-34-6)27(28(21)30)22(29)11-8-20-9-12-23(35-15-31-3)25(13-20)37-17-33-5/h7-9,11-14,30H,10,15-18H2,1-6H3/b11-8+

InChIKey

HLKSAHAYZQZOGS-DHZHZOJOSA-N

Compound name

(E)-3-[3,4-bis(methoxymethoxy)phenyl]-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

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]+	533.23811	225.0
[M+Na]+	555.22005	228.6
[M-H]-	531.22355	229.4
[M+NH4]+	550.26465	229.6
[M+K]+	571.19399	228.0
[M+H-H2O]+	515.22809	214.3
[M+HCOO]-	577.22903	243.1
[M+CH3COO]-	591.24468	247.3
[M+Na-2H]-	553.20550	220.1
[M]+	532.23028	240.0
[M]-	532.23138	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23811

225.0

[M+Na]+

555.22005

228.6

[M-H]-

531.22355

229.4

[M+NH4]+

550.26465

229.6

[M+K]+

571.19399

228.0

[M+H-H2O]+

515.22809

214.3

[M+HCOO]-

577.22903

243.1

[M+CH3COO]-

591.24468

247.3

[M+Na-2H]-

553.20550

220.1

[M]+

532.23028

240.0

[M]-

532.23138

240.0

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

Mls000697622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe