PubChemLite - Dha+glc (C14H24ClN5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)C2=NC(=NC(=N2)NC(C)C)Cl

InChI

InChI=1S/C14H24ClN5O5/c1-4-20(11-10(24)9(23)8(22)7(5-21)25-11)14-18-12(15)17-13(19-14)16-6(2)3/h6-11,21-24H,4-5H2,1-3H3,(H,16,17,18,19)/t7-,8-,9-,10-,11?/m0/s1

InChIKey

JUQLWHHRDATKFN-LJHPZOEFSA-N

Compound name

(3S,4S,5R,6S)-2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	378.15388	188.9
[M+Na]+	400.13582	194.4
[M-H]-	376.13932	188.8
[M+NH4]+	395.18042	194.2
[M+K]+	416.10976	191.9
[M+H-H2O]+	360.14386	180.3
[M+HCOO]-	422.14480	196.0
[M+CH3COO]-	436.16045	219.1
[M+Na-2H]-	398.12127	187.5
[M]+	377.14605	189.5
[M]-	377.14715	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15388

188.9

[M+Na]+

400.13582

194.4

[M-H]-

376.13932

188.8

[M+NH4]+

395.18042

194.2

[M+K]+

416.10976

191.9

[M+H-H2O]+

360.14386

180.3

[M+HCOO]-

422.14480

196.0

[M+CH3COO]-

436.16045

219.1

[M+Na-2H]-

398.12127

187.5

[M]+

377.14605

189.5

[M]-

377.14715

189.5

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

Dha+glc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe