PubChemLite - 2-propenoic acid, 2-methyl-, 1,1'-((3-heptyl-4-pentyl-1,2-cyclohexanediyl)bis(9,1-nonanediyliminocarbonyloxy-2,1-ethanediyl)) ester (C50H90N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC1C(CCC(C1CCCCCCCCCNC(=O)OCCOC(=O)C(=C)C)CCCCCCCCCNC(=O)OCCOC(=O)C(=C)C)CCCCC

InChI

InChI=1S/C50H90N2O8/c1-7-9-11-18-25-31-45-43(29-23-10-8-2)33-34-44(30-24-19-14-12-16-21-27-35-51-49(55)59-39-37-57-47(53)41(3)4)46(45)32-26-20-15-13-17-22-28-36-52-50(56)60-40-38-58-48(54)42(5)6/h43-46H,3,5,7-40H2,1-2,4,6H3,(H,51,55)(H,52,56)

InChIKey

DHMRFEJJKVWECW-UHFFFAOYSA-N

Compound name

2-[9-[3-heptyl-2-[9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]nonyl]-4-pentylcyclohexyl]nonylcarbamoyloxy]ethyl 2-methylprop-2-enoate

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]+	847.67702	309.4
[M+Na]+	869.65896	318.1
[M-H]-	845.66246	307.2
[M+NH4]+	864.70356	320.6
[M+K]+	885.63290	321.2
[M+H-H2O]+	829.66700	310.6
[M+HCOO]-	891.66794	306.0
[M+CH3COO]-	905.68359	315.0
[M+Na-2H]-	867.64441	290.7
[M]+	846.66919	306.5
[M]-	846.67029	306.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.67702

309.4

[M+Na]+

869.65896

318.1

[M-H]-

845.66246

307.2

[M+NH4]+

864.70356

320.6

[M+K]+

885.63290

321.2

[M+H-H2O]+

829.66700

310.6

[M+HCOO]-

891.66794

306.0

[M+CH3COO]-

905.68359

315.0

[M+Na-2H]-

867.64441

290.7

[M]+

846.66919

306.5

[M]-

846.67029

306.5

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

2-propenoic acid, 2-methyl-, 1,1'-((3-heptyl-4-pentyl-1,2-cyclohexanediyl)bis(9,1-nonanediyliminocarbonyloxy-2,1-ethanediyl)) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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