PubChemLite - Bdbm2821 (C32H39NO9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=C2CCN(CC2)C(=O)CCCC(=O)OC)C3=CC(=C(C(=C3)C)OC)C(=O)OC

InChI

InChI=1S/C32H39NO9/c1-19-15-22(17-24(29(19)39-4)31(36)41-6)28(23-16-20(2)30(40-5)25(18-23)32(37)42-7)21-11-13-33(14-12-21)26(34)9-8-10-27(35)38-3/h15-18H,8-14H2,1-7H3

InChIKey

KTBLHTHIVSQQEM-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-[1-(5-methoxy-5-oxopentanoyl)piperidin-4-ylidene]methyl]-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]+	582.26978	235.4
[M+Na]+	604.25172	236.9
[M-H]-	580.25522	242.4
[M+NH4]+	599.29632	236.7
[M+K]+	620.22566	236.6
[M+H-H2O]+	564.25976	224.3
[M+HCOO]-	626.26070	246.7
[M+CH3COO]-	640.27635	260.1
[M+Na-2H]-	602.23717	225.3
[M]+	581.26195	243.0
[M]-	581.26305	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.26978

235.4

[M+Na]+

604.25172

236.9

[M-H]-

580.25522

242.4

[M+NH4]+

599.29632

236.7

[M+K]+

620.22566

236.6

[M+H-H2O]+

564.25976

224.3

[M+HCOO]-

626.26070

246.7

[M+CH3COO]-

640.27635

260.1

[M+Na-2H]-

602.23717

225.3

[M]+

581.26195

243.0

[M]-

581.26305

243.0

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

Bdbm2821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe