PubChemLite - 3-octadecylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b (C32H61NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(CCO)[C@@H]1C2C(C3C(O1)OC(O3)(C)C)OC(O2)(C)C

InChI

InChI=1S/C32H61NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h25-30,33-34H,6-24H2,1-5H3/t25?,26-,27?,28?,29?,30?/m1/s1

InChIKey

GDHIUBLEGYLVSZ-KDINYYHNSA-N

Compound name

3-(octadecylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol

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]+	556.45718	249.6
[M+Na]+	578.43912	248.2
[M-H]-	554.44262	252.2
[M+NH4]+	573.48372	256.1
[M+K]+	594.41306	248.2
[M+H-H2O]+	538.44716	245.5
[M+HCOO]-	600.44810	254.1
[M+CH3COO]-	614.46375	256.7
[M+Na-2H]-	576.42457	245.3
[M]+	555.44935	259.5
[M]-	555.45045	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.45718

249.6

[M+Na]+

578.43912

248.2

[M-H]-

554.44262

252.2

[M+NH4]+

573.48372

256.1

[M+K]+

594.41306

248.2

[M+H-H2O]+

538.44716

245.5

[M+HCOO]-

600.44810

254.1

[M+CH3COO]-

614.46375

256.7

[M+Na-2H]-

576.42457

245.3

[M]+

555.44935

259.5

[M]-

555.45045

259.5

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

3-octadecylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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