PubChemLite - Nsc705955 (C25H26F2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1F)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)F)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H26F2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

FWLIBLPXBNVZCW-UHFFFAOYSA-N

Compound name

methyl 3-fluoro-5-[1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	493.16686	211.4
[M+Na]+	515.14880	217.6
[M-H]-	491.15230	215.4
[M+NH4]+	510.19340	218.6
[M+K]+	531.12274	216.3
[M+H-H2O]+	475.15684	200.4
[M+HCOO]-	537.15778	228.0
[M+CH3COO]-	551.17343	241.7
[M+Na-2H]-	513.13425	204.5
[M]+	492.15903	220.3
[M]-	492.16013	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16686

211.4

[M+Na]+

515.14880

217.6

[M-H]-

491.15230

215.4

[M+NH4]+

510.19340

218.6

[M+K]+

531.12274

216.3

[M+H-H2O]+

475.15684

200.4

[M+HCOO]-

537.15778

228.0

[M+CH3COO]-

551.17343

241.7

[M+Na-2H]-

513.13425

204.5

[M]+

492.15903

220.3

[M]-

492.16013

220.3

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

Nsc705955

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe