PubChemLite - 2-ha+glca (C14H23N5O6)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC(=N1)[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)NC(C)C

InChI

InChI=1S/C14H23N5O6/c1-4-15-13-17-11(18-14(19-13)16-5(2)3)9-7(21)6(20)8(22)10(25-9)12(23)24/h5-10,20-22H,4H2,1-3H3,(H,23,24)(H2,15,16,17,18,19)/t6-,7+,8-,9-,10-/m1/s1

InChIKey

YLPAMGPTKNIKLJ-JDDHQFAOSA-N

Compound name

(2R,3R,4R,5S,6S)-6-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-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]+	358.17211	186.3
[M+Na]+	380.15405	190.8
[M-H]-	356.15755	185.0
[M+NH4]+	375.19865	190.5
[M+K]+	396.12799	189.1
[M+H-H2O]+	340.16209	177.0
[M+HCOO]-	402.16303	196.7
[M+CH3COO]-	416.17868	215.6
[M+Na-2H]-	378.13950	184.9
[M]+	357.16428	183.8
[M]-	357.16538	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.17211

186.3

[M+Na]+

380.15405

190.8

[M-H]-

356.15755

185.0

[M+NH4]+

375.19865

190.5

[M+K]+

396.12799

189.1

[M+H-H2O]+

340.16209

177.0

[M+HCOO]-

402.16303

196.7

[M+CH3COO]-

416.17868

215.6

[M+Na-2H]-

378.13950

184.9

[M]+

357.16428

183.8

[M]-

357.16538

183.8

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

2-ha+glca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe