PubChemLite - Bdbm2776 (C27H26F6O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1C(F)(F)F)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C(F)(F)F)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C27H26F6O8/c1-37-21(34)9-7-6-8-16(14-10-17(24(35)40-4)22(38-2)19(12-14)26(28,29)30)15-11-18(25(36)41-5)23(39-3)20(13-15)27(31,32)33/h8,10-13H,6-7,9H2,1-5H3

InChIKey

DFTVXGMFZBXHRP-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[6-methoxy-1-[4-methoxy-3-methoxycarbonyl-5-(trifluoromethyl)phenyl]-6-oxohex-1-enyl]-3-(trifluoromethyl)benzoate

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]+	593.16048	230.7
[M+Na]+	615.14242	237.2
[M-H]-	591.14592	229.6
[M+NH4]+	610.18702	215.4
[M+K]+	631.11636	235.2
[M+H-H2O]+	575.15046	217.2
[M+HCOO]-	637.15140	220.6
[M+CH3COO]-	651.16705	256.9
[M+Na-2H]-	613.12787	223.6
[M]+	592.15265	234.1
[M]-	592.15375	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.16048

230.7

[M+Na]+

615.14242

237.2

[M-H]-

591.14592

229.6

[M+NH4]+

610.18702

215.4

[M+K]+

631.11636

235.2

[M+H-H2O]+

575.15046

217.2

[M+HCOO]-

637.15140

220.6

[M+CH3COO]-

651.16705

256.9

[M+Na-2H]-

613.12787

223.6

[M]+

592.15265

234.1

[M]-

592.15375

234.1

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

Bdbm2776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe