PubChemLite - Pms-601 (C30H41N3O10)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C30H41N3O10/c1-9-31(10-2)30(36)43-18-21-17-32(28(34)19-13-22(37-3)26(41-7)23(14-19)38-4)11-12-33(21)29(35)20-15-24(39-5)27(42-8)25(16-20)40-6/h13-16,21H,9-12,17-18H2,1-8H3

InChIKey

QKSXEJNMSRTCRE-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate

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]+	604.28648	240.1
[M+Na]+	626.26842	241.8
[M-H]-	602.27192	247.6
[M+NH4]+	621.31302	239.7
[M+K]+	642.24236	244.1
[M+H-H2O]+	586.27646	227.4
[M+HCOO]-	648.27740	253.8
[M+CH3COO]-	662.29305	268.8
[M+Na-2H]-	624.25387	232.9
[M]+	603.27865	252.2
[M]-	603.27975	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.28648

240.1

[M+Na]+

626.26842

241.8

[M-H]-

602.27192

247.6

[M+NH4]+

621.31302

239.7

[M+K]+

642.24236

244.1

[M+H-H2O]+

586.27646

227.4

[M+HCOO]-

648.27740

253.8

[M+CH3COO]-

662.29305

268.8

[M+Na-2H]-

624.25387

232.9

[M]+

603.27865

252.2

[M]-

603.27975

252.2

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

Pms-601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe