PubChemLite - Carbamic acid, (1,1-dimethylethyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester (C30H41N3O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=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/c1-30(2,3)31-29(36)43-17-20-16-32(27(34)18-12-21(37-4)25(41-8)22(13-18)38-5)10-11-33(20)28(35)19-14-23(39-6)26(42-9)24(15-19)40-7/h12-15,20H,10-11,16-17H2,1-9H3,(H,31,36)

InChIKey

SOMBNBNRGKHTPF-UHFFFAOYSA-N

Compound name

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

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	240.8
[M+Na]+	626.26842	242.6
[M-H]-	602.27192	247.2
[M+NH4]+	621.31302	240.0
[M+K]+	642.24236	244.5
[M+H-H2O]+	586.27646	229.0
[M+HCOO]-	648.27740	252.4
[M+CH3COO]-	662.29305	266.0
[M+Na-2H]-	624.25387	235.9
[M]+	603.27865	251.2
[M]-	603.27975	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.28648

240.8

[M+Na]+

626.26842

242.6

[M-H]-

602.27192

247.2

[M+NH4]+

621.31302

240.0

[M+K]+

642.24236

244.5

[M+H-H2O]+

586.27646

229.0

[M+HCOO]-

648.27740

252.4

[M+CH3COO]-

662.29305

266.0

[M+Na-2H]-

624.25387

235.9

[M]+

603.27865

251.2

[M]-

603.27975

251.2

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

Carbamic acid, (1,1-dimethylethyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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