PubChemLite - 3-hexadecylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b (C30H57NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H57NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23(20-22-32)24-25-26(35-29(2,3)34-25)27-28(33-24)37-30(4,5)36-27/h23-28,31-32H,6-22H2,1-5H3/t23?,24-,25?,26?,27?,28?/m1/s1

InChIKey

CEYNLBBUZANKAT-HRVQGIQQSA-N

Compound name

3-(hexadecylamino)-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]+	528.42588	241.0
[M+Na]+	550.40782	240.6
[M-H]-	526.41132	244.1
[M+NH4]+	545.45242	248.7
[M+K]+	566.38176	240.9
[M+H-H2O]+	510.41586	237.3
[M+HCOO]-	572.41680	246.3
[M+CH3COO]-	586.43245	251.2
[M+Na-2H]-	548.39327	237.8
[M]+	527.41805	250.3
[M]-	527.41915	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.42588

241.0

[M+Na]+

550.40782

240.6

[M-H]-

526.41132

244.1

[M+NH4]+

545.45242

248.7

[M+K]+

566.38176

240.9

[M+H-H2O]+

510.41586

237.3

[M+HCOO]-

572.41680

246.3

[M+CH3COO]-

586.43245

251.2

[M+Na-2H]-

548.39327

237.8

[M]+

527.41805

250.3

[M]-

527.41915

250.3

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

3-hexadecylamino-3-(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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