PubChemLite - Bdbm2794 (C26H31NO8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCNC(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C26H31NO8/c1-15-11-17(13-20(22(15)31-3)24(28)33-5)19(9-8-10-27-26(30)35-7)18-12-16(2)23(32-4)21(14-18)25(29)34-6/h9,11-14H,8,10H2,1-7H3,(H,27,30)

InChIKey

SDNMTFBPQADSSB-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-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]+	486.21224	214.6
[M+Na]+	508.19418	219.3
[M-H]-	484.19768	221.2
[M+NH4]+	503.23878	221.9
[M+K]+	524.16812	219.0
[M+H-H2O]+	468.20222	205.0
[M+HCOO]-	530.20316	234.0
[M+CH3COO]-	544.21881	244.3
[M+Na-2H]-	506.17963	208.9
[M]+	485.20441	225.3
[M]-	485.20551	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21224

214.6

[M+Na]+

508.19418

219.3

[M-H]-

484.19768

221.2

[M+NH4]+

503.23878

221.9

[M+K]+

524.16812

219.0

[M+H-H2O]+

468.20222

205.0

[M+HCOO]-

530.20316

234.0

[M+CH3COO]-

544.21881

244.3

[M+Na-2H]-

506.17963

208.9

[M]+

485.20441

225.3

[M]-

485.20551

225.3

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

Bdbm2794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe