PubChemLite - Ssvsdbgltpbuoc-cpcnzpcvsa-n (C18H18N6O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C18H18N6O6/c19-14-10-15(21-6-20-14)24(7-22-10)17-12(26)9(13(30-17)18(28)29)23-16(27)11(25)8-4-2-1-3-5-8/h1-7,9,11-13,17,25-26H,(H,23,27)(H,28,29)(H2,19,20,21)/t9-,11+,12+,13-,17+/m0/s1

InChIKey

SSVSDBGLTPBUOC-CPCNZPCVSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]oxolane-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]+	415.13606	189.4
[M+Na]+	437.11800	194.9
[M-H]-	413.12150	193.6
[M+NH4]+	432.16260	194.1
[M+K]+	453.09194	192.6
[M+H-H2O]+	397.12604	180.4
[M+HCOO]-	459.12698	202.8
[M+CH3COO]-	473.14263	196.8
[M+Na-2H]-	435.10345	188.1
[M]+	414.12823	188.8
[M]-	414.12933	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13606

189.4

[M+Na]+

437.11800

194.9

[M-H]-

413.12150

193.6

[M+NH4]+

432.16260

194.1

[M+K]+

453.09194

192.6

[M+H-H2O]+

397.12604

180.4

[M+HCOO]-

459.12698

202.8

[M+CH3COO]-

473.14263

196.8

[M+Na-2H]-

435.10345

188.1

[M]+

414.12823

188.8

[M]-

414.12933

188.8

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

Ssvsdbgltpbuoc-cpcnzpcvsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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