PubChemLite - 2-ha+glca-h2o (C14H23N5O7)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC(=N1)OC2[C@H]([C@H]([C@H](C(O2)C(=O)O)O)O)O)NC(C)C

InChI

InChI=1S/C14H23N5O7/c1-4-15-12-17-13(16-5(2)3)19-14(18-12)26-11-8(22)6(20)7(21)9(25-11)10(23)24/h5-9,11,20-22H,4H2,1-3H3,(H,23,24)(H2,15,16,17,18,19)/t6-,7+,8-,9?,11?/m0/s1

InChIKey

IINIMSMXEOGYKG-SDNBKKDRSA-N

Compound name

(3R,4S,5S)-6-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-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]+	374.16704	187.7
[M+Na]+	396.14898	191.8
[M-H]-	372.15248	186.3
[M+NH4]+	391.19358	191.0
[M+K]+	412.12292	190.9
[M+H-H2O]+	356.15702	178.1
[M+HCOO]-	418.15796	198.2
[M+CH3COO]-	432.17361	218.1
[M+Na-2H]-	394.13443	186.6
[M]+	373.15921	186.5
[M]-	373.16031	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.16704

187.7

[M+Na]+

396.14898

191.8

[M-H]-

372.15248

186.3

[M+NH4]+

391.19358

191.0

[M+K]+

412.12292

190.9

[M+H-H2O]+

356.15702

178.1

[M+HCOO]-

418.15796

198.2

[M+CH3COO]-

432.17361

218.1

[M+Na-2H]-

394.13443

186.6

[M]+

373.15921

186.5

[M]-

373.16031

186.5

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

2-ha+glca-h2o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe