PubChemLite - T-phosphoglucoside (C53H96N3O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OP(=O)(O)O)CO)N2C=C(C(=O)NC2=O)C)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C53H96N3O13P/c1-5-8-11-14-17-20-22-25-28-31-34-37-46(59)66-43(36-33-30-27-24-19-16-13-10-7-3)39-45(58)54-48-50(68-47(60)38-35-32-29-26-23-21-18-15-12-9-6-2)49(69-70(63,64)65)44(41-57)67-52(48)56-40-42(4)51(61)55-53(56)62/h40,43-44,48-50,52,57H,5-39,41H2,1-4H3,(H,54,58)(H,55,61,62)(H2,63,64,65)

InChIKey

RKIDXYXMBDSQCF-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-4-yl] tetradecanoate

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]+	1014.6754	317.6
[M+Na]+	1036.6573	321.4
[M-H]-	1012.6608	316.4
[M+NH4]+	1031.7019	326.0
[M+K]+	1052.6313	322.6
[M+H-H2O]+	996.66536	309.9
[M+HCOO]-	1058.6663	323.1
[M+CH3COO]-	1072.6820	333.7
[M+Na-2H]-	1034.6428	293.0
[M]+	1013.6676	319.2
[M]-	1013.6686	319.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1014.6754

317.6

[M+Na]+

1036.6573

321.4

[M-H]-

1012.6608

316.4

[M+NH4]+

1031.7019

326.0

[M+K]+

1052.6313

322.6

[M+H-H2O]+

996.66536

309.9

[M+HCOO]-

1058.6663

323.1

[M+CH3COO]-

1072.6820

333.7

[M+Na-2H]-

1034.6428

293.0

[M]+

1013.6676

319.2

[M]-

1013.6686

319.2

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

T-phosphoglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe