PubChemLite - 64036-67-5 (C35H36N2O2)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2C3(C4=CC=CC=C41)OCC(O3)CN5CCN(CC5)C(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H36N2O2/c1-3-13-29(14-4-1)34(30-15-5-2-6-16-30)37-23-21-36(22-24-37)25-31-26-38-35(39-31)32-17-9-7-11-27(32)19-20-28-12-8-10-18-33(28)35/h1-18,31,34H,19-26H2

InChIKey

BGZVRUYRCBLFEU-UHFFFAOYSA-N

Compound name

1-benzhydryl-4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-ylmethyl)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]+	517.28493	230.5
[M+Na]+	539.26687	232.6
[M-H]-	515.27037	243.1
[M+NH4]+	534.31147	234.6
[M+K]+	555.24081	228.9
[M+H-H2O]+	499.27491	217.0
[M+HCOO]-	561.27585	237.4
[M+CH3COO]-	575.29150	234.5
[M+Na-2H]-	537.25232	227.4
[M]+	516.27710	221.3
[M]-	516.27820	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.28493

230.5

[M+Na]+

539.26687

232.6

[M-H]-

515.27037

243.1

[M+NH4]+

534.31147

234.6

[M+K]+

555.24081

228.9

[M+H-H2O]+

499.27491

217.0

[M+HCOO]-

561.27585

237.4

[M+CH3COO]-

575.29150

234.5

[M+Na-2H]-

537.25232

227.4

[M]+

516.27710

221.3

[M]-

516.27820

221.3

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

64036-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe