PubChemLite - 67815-90-1 (C57H106O10S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C57H106O10S/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-38-43-48-55(58)64-51-54(66-57(60)50-45-40-33-31-29-27-25-23-21-19-17-14-11-8-5-2)52-65-56(59)49-44-39-35-34-37-42-47-53(67-68(61,62)63)46-41-36-15-12-9-6-3/h22-25,53-54H,4-21,26-52H2,1-3H3,(H,61,62,63)/b24-22-,25-23-

InChIKey

PQTQRKUBAIEFSP-HKOLQMFGSA-N

Compound name

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl 10-sulfooxyoctadecanoate

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]+	983.75798	338.7
[M+Na]+	1005.7399	338.6
[M-H]-	981.74342	325.7
[M+NH4]+	1000.7845	349.3
[M+K]+	1021.7139	349.6
[M+H-H2O]+	965.74796	336.6
[M+HCOO]-	1027.7489	330.6
[M+CH3COO]-	1041.7646	322.1
[M+Na-2H]-	1003.7254	314.0
[M]+	982.75015	344.8
[M]-	982.75125	344.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

983.75798

338.7

[M+Na]+

1005.7399

338.6

[M-H]-

981.74342

325.7

[M+NH4]+

1000.7845

349.3

[M+K]+

1021.7139

349.6

[M+H-H2O]+

965.74796

336.6

[M+HCOO]-

1027.7489

330.6

[M+CH3COO]-

1041.7646

322.1

[M+Na-2H]-

1003.7254

314.0

[M]+

982.75015

344.8

[M]-

982.75125

344.8

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

67815-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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