PubChemLite - Cyclopentane, 1,2,4-tris(2-octyldodecyl)- (C65H130)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)CC1CC(C(C1)CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C65H130/c1-7-13-19-25-31-34-40-44-50-60(49-43-37-28-22-16-10-4)55-63-58-64(56-61(51-45-38-29-23-17-11-5)53-47-41-35-32-26-20-14-8-2)65(59-63)57-62(52-46-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3/h60-65H,7-59H2,1-6H3

InChIKey

ODNCFTDYKIGPIN-UHFFFAOYSA-N

Compound name

1,2,4-tris(2-octyldodecyl)cyclopentane

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]+	912.02458	341.2
[M+Na]+	934.00652	346.2
[M-H]-	910.01002	314.1
[M+NH4]+	929.05112	341.8
[M+K]+	949.98046	358.1
[M+H-H2O]+	894.01456	339.9
[M+HCOO]-	956.01550	337.2
[M+CH3COO]-	970.03115	332.7
[M+Na-2H]-	931.99197	315.3
[M]+	911.01675	342.1
[M]-	911.01785	342.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.02458

341.2

[M+Na]+

934.00652

346.2

[M-H]-

910.01002

314.1

[M+NH4]+

929.05112

341.8

[M+K]+

949.98046

358.1

[M+H-H2O]+

894.01456

339.9

[M+HCOO]-

956.01550

337.2

[M+CH3COO]-

970.03115

332.7

[M+Na-2H]-

931.99197

315.3

[M]+

911.01675

342.1

[M]-

911.01785

342.1

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

Cyclopentane, 1,2,4-tris(2-octyldodecyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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