PubChemLite - Dha+glca (C14H22ClN5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H22ClN5O6/c1-4-20(14-18-12(15)17-13(19-14)16-5(2)3)10-8(23)6(21)7(22)9(26-10)11(24)25/h5-10,21-23H,4H2,1-3H3,(H,24,25)(H,16,17,18,19)/t6-,7+,8-,9+,10?/m0/s1

InChIKey

MCVQMSDIKHBUJP-FLZHQEHWSA-N

Compound name

(2R,3R,4S,5S)-6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	392.13313	188.9
[M+Na]+	414.11507	194.1
[M-H]-	390.11857	189.0
[M+NH4]+	409.15967	193.3
[M+K]+	430.08901	192.5
[M+H-H2O]+	374.12311	180.5
[M+HCOO]-	436.12405	195.5
[M+CH3COO]-	450.13970	222.0
[M+Na-2H]-	412.10052	186.8
[M]+	391.12530	189.7
[M]-	391.12640	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.13313

188.9

[M+Na]+

414.11507

194.1

[M-H]-

390.11857

189.0

[M+NH4]+

409.15967

193.3

[M+K]+

430.08901

192.5

[M+H-H2O]+

374.12311

180.5

[M+HCOO]-

436.12405

195.5

[M+CH3COO]-

450.13970

222.0

[M+Na-2H]-

412.10052

186.8

[M]+

391.12530

189.7

[M]-

391.12640

189.7

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

Dha+glca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe