130381-14-5 (C37H74NO16)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC[N+](C)(C)CC(COCCOC1C(C(C(OC1O)COCCO)OC2C(C(C(C(O2)COCCOCCO)O)O)O)O)O

InChI

InChI=1S/C37H74NO16/c1-4-5-6-7-8-9-10-11-12-13-14-38(2,3)23-27(41)24-49-21-22-51-35-33(45)34(29(52-36(35)46)26-48-18-16-40)54-37-32(44)31(43)30(42)28(53-37)25-50-20-19-47-17-15-39/h27-37,39-46H,4-26H2,1-3H3/q+1

InChIKey

GFEABAPTHLTVHI-UHFFFAOYSA-N

Compound name

[3-[2-[2,4-dihydroxy-6-(2-hydroxyethoxymethyl)-5-[3,4,5-trihydroxy-6-[2-(2-hydroxyethoxy)ethoxymethyl]oxan-2-yl]oxyoxan-3-yl]oxyethoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium

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]+	789.508006	271.4
[M+Na]+	811.489948	273.4
[M-H]-	787.493454	264.7
[M+NH4]+	806.534553	276.9
[M+K]+	827.463888	267.6
[M+H-H2O]+	771.497990	261.5
[M+HCOO]-	833.498931	295.9
[M+CH3COO]-	847.514581	280.9
[M+Na-2H]-	809.475396	297.7
[M]+	788.50018142	281.4
[M]-	788.50127858	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.508006

271.4

[M+Na]+

811.489948

273.4

[M-H]-

787.493454

264.7

[M+NH4]+

806.534553

276.9

[M+K]+

827.463888

267.6

[M+H-H2O]+

771.497990

261.5

[M+HCOO]-

833.498931

295.9

[M+CH3COO]-

847.514581

280.9

[M+Na-2H]-

809.475396

297.7

[M]+

788.50018142

281.4

[M]-

788.50127858

281.4

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

130381-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe