Hhnihvnwpbvsin-uhfffaoysa-n (C47H86O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC)OC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OCCO

InChI

InChI=1S/C47H86O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(50)55-40-41-44(53-38-36-48)45(54-39-37-49)46(47(52-3)56-41)57-43(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,44-49H,4-17,22-40H2,1-3H3

InChIKey

HHNIHVNWPBVSIN-UHFFFAOYSA-N

Compound name

[3,4-bis(2-hydroxyethoxy)-6-methoxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadec-9-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]+	811.629376	299.4
[M+Na]+	833.611318	301.9
[M-H]-	809.614824	288.6
[M+NH4]+	828.655923	303.6
[M+K]+	849.585258	304.8
[M+H-H2O]+	793.619360	300.5
[M+HCOO]-	855.620301	309.7
[M+CH3COO]-	869.635951	297.5
[M+Na-2H]-	831.596766	277.5
[M]+	810.62155142	299.6
[M]-	810.62264858	299.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.629376

299.4

[M+Na]+

833.611318

301.9

[M-H]-

809.614824

288.6

[M+NH4]+

828.655923

303.6

[M+K]+

849.585258

304.8

[M+H-H2O]+

793.619360

300.5

[M+HCOO]-

855.620301

309.7

[M+CH3COO]-

869.635951

297.5

[M+Na-2H]-

831.596766

277.5

[M]+

810.62155142

299.6

[M]-

810.62264858

299.6

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

Hhnihvnwpbvsin-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe