PubChemLite - Bdbm2797 (C27H33NO8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NCCC=C(C1=CC(=C(C(=C1)C)OC)C(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31)

InChIKey

XUFHONRNCGYDSD-UHFFFAOYSA-N

Compound name

methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate

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]+	500.22788	219.1
[M+Na]+	522.20982	223.4
[M-H]-	498.21332	225.5
[M+NH4]+	517.25442	225.9
[M+K]+	538.18376	222.9
[M+H-H2O]+	482.21786	209.4
[M+HCOO]-	544.21880	238.2
[M+CH3COO]-	558.23445	247.1
[M+Na-2H]-	520.19527	213.0
[M]+	499.22005	230.1
[M]-	499.22115	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22788

219.1

[M+Na]+

522.20982

223.4

[M-H]-

498.21332

225.5

[M+NH4]+

517.25442

225.9

[M+K]+

538.18376

222.9

[M+H-H2O]+

482.21786

209.4

[M+HCOO]-

544.21880

238.2

[M+CH3COO]-

558.23445

247.1

[M+Na-2H]-

520.19527

213.0

[M]+

499.22005

230.1

[M]-

499.22115

230.1

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

Bdbm2797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe