PubChemLite - 84646-89-9 (C27H27ClN2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CC3OC4C(O3)C5=C(C=CC(=C5)Cl)OC6=CC=CC=C46

InChI

InChI=1S/C27H27ClN2O4/c1-31-24-9-5-3-7-21(24)30-14-12-29(13-15-30)17-25-33-26-19-6-2-4-8-22(19)32-23-11-10-18(28)16-20(23)27(26)34-25/h2-11,16,25-27H,12-15,17H2,1H3

InChIKey

RHNNNJICIIHFLB-UHFFFAOYSA-N

Compound name

1-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-4-(2-methoxyphenyl)piperazine

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]+	479.17320	215.6
[M+Na]+	501.15514	223.1
[M-H]-	477.15864	226.7
[M+NH4]+	496.19974	221.6
[M+K]+	517.12908	222.4
[M+H-H2O]+	461.16318	205.2
[M+HCOO]-	523.16412	220.3
[M+CH3COO]-	537.17977	222.7
[M+Na-2H]-	499.14059	214.7
[M]+	478.16537	215.8
[M]-	478.16647	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17320

215.6

[M+Na]+

501.15514

223.1

[M-H]-

477.15864

226.7

[M+NH4]+

496.19974

221.6

[M+K]+

517.12908

222.4

[M+H-H2O]+

461.16318

205.2

[M+HCOO]-

523.16412

220.3

[M+CH3COO]-

537.17977

222.7

[M+Na-2H]-

499.14059

214.7

[M]+

478.16537

215.8

[M]-

478.16647

215.8

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

84646-89-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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