PubChemLite - 4',5'-d]pyran-5-yl)-3-tridecylamino-propan-1-ol (C27H51NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-18-28-20(17-19-29)21-22-23(32-26(2,3)31-22)24-25(30-21)34-27(4,5)33-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21-,22?,23?,24?,25?/m1/s1

InChIKey

JBWWTEDYGPUSEQ-DYTWAEBMSA-N

Compound name

3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)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]+	486.37892	228.1
[M+Na]+	508.36086	228.9
[M-H]-	484.36436	231.8
[M+NH4]+	503.40546	237.5
[M+K]+	524.33480	229.8
[M+H-H2O]+	468.36890	224.8
[M+HCOO]-	530.36984	234.4
[M+CH3COO]-	544.38549	242.9
[M+Na-2H]-	506.34631	226.3
[M]+	485.37109	236.5
[M]-	485.37219	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.37892

228.1

[M+Na]+

508.36086

228.9

[M-H]-

484.36436

231.8

[M+NH4]+

503.40546

237.5

[M+K]+

524.33480

229.8

[M+H-H2O]+

468.36890

224.8

[M+HCOO]-

530.36984

234.4

[M+CH3COO]-

544.38549

242.9

[M+Na-2H]-

506.34631

226.3

[M]+

485.37109

236.5

[M]-

485.37219

236.5

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

4',5'-d]pyran-5-yl)-3-tridecylamino-propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe