PubChemLite - 129477-59-4 (C35H48N2O10)

Structural Information

Molecular Formula

SMILES

CC1CCC(C(C1)OC(=O)C2CN(CCN2C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)C(C)C

InChI

InChI=1S/C35H48N2O10/c1-20(2)24-11-10-21(3)14-26(24)47-35(40)25-19-36(33(38)22-15-27(41-4)31(45-8)28(16-22)42-5)12-13-37(25)34(39)23-17-29(43-6)32(46-9)30(18-23)44-7/h15-18,20-21,24-26H,10-14,19H2,1-9H3

InChIKey

CLWISFKUJSYGNP-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) 1,4-bis(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate

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]+	657.33818	253.4
[M+Na]+	679.32012	252.9
[M-H]-	655.32362	261.4
[M+NH4]+	674.36472	249.8
[M+K]+	695.29406	254.4
[M+H-H2O]+	639.32816	240.2
[M+HCOO]-	701.32910	259.5
[M+CH3COO]-	715.34475	276.5
[M+Na-2H]-	677.30557	241.3
[M]+	656.33035	260.0
[M]-	656.33145	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.33818

253.4

[M+Na]+

679.32012

252.9

[M-H]-

655.32362

261.4

[M+NH4]+

674.36472

249.8

[M+K]+

695.29406

254.4

[M+H-H2O]+

639.32816

240.2

[M+HCOO]-

701.32910

259.5

[M+CH3COO]-

715.34475

276.5

[M+Na-2H]-

677.30557

241.3

[M]+

656.33035

260.0

[M]-

656.33145

260.0

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

129477-59-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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