PubChemLite - Dha+glc+o (C14H24ClN5O6)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC(=NC(=N1)Cl)N(C2[C@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)C(C)O

InChI

InChI=1S/C14H24ClN5O6/c1-5(2)16-13-17-12(15)18-14(19-13)20(6(3)22)11-10(25)9(24)8(23)7(4-21)26-11/h5-11,21-25H,4H2,1-3H3,(H,16,17,18,19)/t6?,7-,8-,9-,10-,11?/m0/s1

InChIKey

RYAFJQUVXRMWMG-KAUQQRBWSA-N

Compound name

(3S,4S,5R,6S)-2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(1-hydroxyethyl)amino]-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]+	394.14878	189.9
[M+Na]+	416.13072	194.4
[M-H]-	392.13422	188.7
[M+NH4]+	411.17532	193.7
[M+K]+	432.10466	192.8
[M+H-H2O]+	376.13876	181.8
[M+HCOO]-	438.13970	194.9
[M+CH3COO]-	452.15535	220.8
[M+Na-2H]-	414.11617	187.4
[M]+	393.14095	189.7
[M]-	393.14205	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.14878

189.9

[M+Na]+

416.13072

194.4

[M-H]-

392.13422

188.7

[M+NH4]+

411.17532

193.7

[M+K]+

432.10466

192.8

[M+H-H2O]+

376.13876

181.8

[M+HCOO]-

438.13970

194.9

[M+CH3COO]-

452.15535

220.8

[M+Na-2H]-

414.11617

187.4

[M]+

393.14095

189.7

[M]-

393.14205

189.7

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

Dha+glc+o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe