PubChemLite - Bdbm2801 (C29H37NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H37NO8/c1-17(2)16-38-29(33)30-11-9-10-22(20-12-18(3)25(34-5)23(14-20)27(31)36-7)21-13-19(4)26(35-6)24(15-21)28(32)37-8/h10,12-15,17H,9,11,16H2,1-8H3,(H,30,33)

InChIKey

DZNIICZDOKKLON-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)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]+	528.25918	227.2
[M+Na]+	550.24112	230.4
[M-H]-	526.24462	233.3
[M+NH4]+	545.28572	232.7
[M+K]+	566.21506	230.2
[M+H-H2O]+	510.24916	217.5
[M+HCOO]-	572.25010	244.7
[M+CH3COO]-	586.26575	253.7
[M+Na-2H]-	548.22657	219.0
[M]+	527.25135	238.3
[M]-	527.25245	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25918

227.2

[M+Na]+

550.24112

230.4

[M-H]-

526.24462

233.3

[M+NH4]+

545.28572

232.7

[M+K]+

566.21506

230.2

[M+H-H2O]+

510.24916

217.5

[M+HCOO]-

572.25010

244.7

[M+CH3COO]-

586.26575

253.7

[M+Na-2H]-

548.22657

219.0

[M]+

527.25135

238.3

[M]-

527.25245

238.3

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

Bdbm2801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe