PubChemLite - Brn 6034537 (C36H43F2NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC23CC4CC(C2)CC(C4)C3)C5=CC=CC=C5OC(F)F)C(=O)OC67CC8CC(C6)CC(C8)C7

InChI

InChI=1S/C36H43F2NO5/c1-19-29(32(40)43-35-13-21-7-22(14-35)9-23(8-21)15-35)31(27-5-3-4-6-28(27)42-34(37)38)30(20(2)39-19)33(41)44-36-16-24-10-25(17-36)12-26(11-24)18-36/h3-6,21-26,31,34,39H,7-18H2,1-2H3

InChIKey

JPKRBGMUYHFBAA-UHFFFAOYSA-N

Compound name

bis(1-adamantyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	608.31818	218.9
[M+Na]+	630.30012	207.3
[M-H]-	606.30362	206.5
[M+NH4]+	625.34472	227.1
[M+K]+	646.27406	202.8
[M+H-H2O]+	590.30816	197.4
[M+HCOO]-	652.30910	197.2
[M+CH3COO]-	666.32475	212.7
[M+Na-2H]-	628.28557	218.0
[M]+	607.31035	212.9
[M]-	607.31145	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.31818

218.9

[M+Na]+

630.30012

207.3

[M-H]-

606.30362

206.5

[M+NH4]+

625.34472

227.1

[M+K]+

646.27406

202.8

[M+H-H2O]+

590.30816

197.4

[M+HCOO]-

652.30910

197.2

[M+CH3COO]-

666.32475

212.7

[M+Na-2H]-

628.28557

218.0

[M]+

607.31035

212.9

[M]-

607.31145

212.9

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

Brn 6034537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe