PubChemLite - Einecs 273-029-1 (C63H116O12S3)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C)(COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C)COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C

InChI

InChI=1S/C63H116O12S3/c1-8-63(51-73-60(67)39-48-76-45-36-57(64)70-42-30-24-18-12-9-15-21-27-33-54(2)3,52-74-61(68)40-49-77-46-37-58(65)71-43-31-25-19-13-10-16-22-28-34-55(4)5)53-75-62(69)41-50-78-47-38-59(66)72-44-32-26-20-14-11-17-23-29-35-56(6)7/h54-56H,8-53H2,1-7H3

InChIKey

WVQGDAYITVCNMT-UHFFFAOYSA-N

Compound name

11-methyldodecyl 3-[3-[2,2-bis[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]butoxy]-3-oxopropyl]sulfanylpropanoate

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]+	1161.7703	390.1
[M+Na]+	1183.7522	386.5
[M-H]-	1159.7557	375.7
[M+NH4]+	1178.7968	407.1
[M+K]+	1199.7262	403.1
[M+H-H2O]+	1143.7603	389.9
[M+HCOO]-	1205.7612	369.0
[M+CH3COO]-	1219.7769	339.6
[M+Na-2H]-	1181.7377	362.5
[M]+	1160.7625	404.0
[M]-	1160.7635	404.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1161.7703

390.1

[M+Na]+

1183.7522

386.5

[M-H]-

1159.7557

375.7

[M+NH4]+

1178.7968

407.1

[M+K]+

1199.7262

403.1

[M+H-H2O]+

1143.7603

389.9

[M+HCOO]-

1205.7612

369.0

[M+CH3COO]-

1219.7769

339.6

[M+Na-2H]-

1181.7377

362.5

[M]+

1160.7625

404.0

[M]-

1160.7635

404.0

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

Einecs 273-029-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe