PubChemLite - 3-(hexadecylamino)-3-[(6r)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (C27H53NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCNC(CCO)C1[C@H](C2C(O1)OC(O2)(C)C)OC

InChI

InChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(19-21-29)23-24(30-4)25-26(31-23)33-27(2,3)32-25/h22-26,28-29H,5-21H2,1-4H3/t22?,23?,24-,25?,26?/m1/s1

InChIKey

HLOISXSAOPGGKC-UCBLTYHBSA-N

Compound name

3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-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]+	472.39964	228.2
[M+Na]+	494.38158	227.5
[M-H]-	470.38508	229.8
[M+NH4]+	489.42618	238.0
[M+K]+	510.35552	226.4
[M+H-H2O]+	454.38962	222.8
[M+HCOO]-	516.39056	239.8
[M+CH3COO]-	530.40621	240.3
[M+Na-2H]-	492.36703	223.8
[M]+	471.39181	237.3
[M]-	471.39291	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.39964

228.2

[M+Na]+

494.38158

227.5

[M-H]-

470.38508

229.8

[M+NH4]+

489.42618

238.0

[M+K]+

510.35552

226.4

[M+H-H2O]+

454.38962

222.8

[M+HCOO]-

516.39056

239.8

[M+CH3COO]-

530.40621

240.3

[M+Na-2H]-

492.36703

223.8

[M]+

471.39181

237.3

[M]-

471.39291

237.3

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

3-(hexadecylamino)-3-[(6r)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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