PubChemLite - Nsc697445 (C25H26Br2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Br)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H26Br2O8/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

UMQKWZFOHPXVRL-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-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]+	613.00673	205.5
[M+Na]+	634.98867	211.8
[M-H]-	610.99217	213.3
[M+NH4]+	630.03327	213.9
[M+K]+	650.96261	198.7
[M+H-H2O]+	594.99671	209.7
[M+HCOO]-	656.99765	216.6
[M+CH3COO]-	671.01330	248.5
[M+Na-2H]-	632.97412	202.1
[M]+	611.99890	246.5
[M]-	612.00000	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.00673

205.5

[M+Na]+

634.98867

211.8

[M-H]-

610.99217

213.3

[M+NH4]+

630.03327

213.9

[M+K]+

650.96261

198.7

[M+H-H2O]+

594.99671

209.7

[M+HCOO]-

656.99765

216.6

[M+CH3COO]-

671.01330

248.5

[M+Na-2H]-

632.97412

202.1

[M]+

611.99890

246.5

[M]-

612.00000

246.5

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

Nsc697445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe