PubChemLite - 1,4-bis[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl] 2-hydroxybutanedioate (C40H78O5)

Structural Information

Molecular Formula

SMILES

CC(CCC(COC(=O)CC(C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)O)C(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C40H78O5/c1-28(22-37(5,6)7)17-19-32(30(3)24-39(11,12)13)26-44-35(42)21-34(41)36(43)45-27-33(31(4)25-40(14,15)16)20-18-29(2)23-38(8,9)10/h28-34,41H,17-27H2,1-16H3

InChIKey

ONKLPOGLHLITSO-UHFFFAOYSA-N

Compound name

bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate

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]+	639.59218	247.8
[M+Na]+	661.57412	253.9
[M-H]-	637.57762	252.1
[M+NH4]+	656.61872	265.1
[M+K]+	677.54806	265.6
[M+H-H2O]+	621.58216	244.5
[M+HCOO]-	683.58310	238.5
[M+CH3COO]-	697.59875	274.8
[M+Na-2H]-	659.55957	237.2
[M]+	638.58435	255.6
[M]-	638.58545	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.59218

247.8

[M+Na]+

661.57412

253.9

[M-H]-

637.57762

252.1

[M+NH4]+

656.61872

265.1

[M+K]+

677.54806

265.6

[M+H-H2O]+

621.58216

244.5

[M+HCOO]-

683.58310

238.5

[M+CH3COO]-

697.59875

274.8

[M+Na-2H]-

659.55957

237.2

[M]+

638.58435

255.6

[M]-

638.58545

255.6

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

1,4-bis[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl] 2-hydroxybutanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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