PubChemLite - 3-heptylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b (C21H39NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H39NO6/c1-6-7-8-9-10-12-22-14(11-13-23)15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h14-19,22-23H,6-13H2,1-5H3/t14?,15-,16?,17?,18?,19?/m1/s1

InChIKey

DJIJQPFMSNTILG-PZSZUQFASA-N

Compound name

3-(heptylamino)-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]+	402.28502	201.5
[M+Na]+	424.26696	205.0
[M-H]-	400.27046	206.5
[M+NH4]+	419.31156	214.4
[M+K]+	440.24090	207.0
[M+H-H2O]+	384.27500	199.2
[M+HCOO]-	446.27594	209.9
[M+CH3COO]-	460.29159	226.0
[M+Na-2H]-	422.25241	202.7
[M]+	401.27719	208.1
[M]-	401.27829	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.28502

201.5

[M+Na]+

424.26696

205.0

[M-H]-

400.27046

206.5

[M+NH4]+

419.31156

214.4

[M+K]+

440.24090

207.0

[M+H-H2O]+

384.27500

199.2

[M+HCOO]-

446.27594

209.9

[M+CH3COO]-

460.29159

226.0

[M+Na-2H]-

422.25241

202.7

[M]+

401.27719

208.1

[M]-

401.27829

208.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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