PubChemLite - Bdbm2795 (C24H25Br2NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25Br2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30)

InChIKey

UVTOIVGNZXUPIG-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-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]+	614.00198	205.5
[M+Na]+	635.98392	211.1
[M-H]-	611.98742	213.2
[M+NH4]+	631.02852	213.3
[M+K]+	651.95786	197.8
[M+H-H2O]+	595.99196	208.6
[M+HCOO]-	657.99290	217.4
[M+CH3COO]-	672.00855	250.0
[M+Na-2H]-	633.96937	202.7
[M]+	612.99415	245.4
[M]-	612.99525	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.00198

205.5

[M+Na]+

635.98392

211.1

[M-H]-

611.98742

213.2

[M+NH4]+

631.02852

213.3

[M+K]+

651.95786

197.8

[M+H-H2O]+

595.99196

208.6

[M+HCOO]-

657.99290

217.4

[M+CH3COO]-

672.00855

250.0

[M+Na-2H]-

633.96937

202.7

[M]+

612.99415

245.4

[M]-

612.99525

245.4

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

Bdbm2795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe