384329-76-4 (C20H26N6O7)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1

InChIKey

WGTDUQBKKUUVMK-OLMRCODSSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-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]+	463.193576	201.0
[M+Na]+	485.175518	207.9
[M-H]-	461.179024	206.7
[M+NH4]+	480.220123	199.7
[M+K]+	501.149458	201.8
[M+H-H2O]+	445.183560	194.2
[M+HCOO]-	507.184501	211.5
[M+CH3COO]-	521.200151	206.9
[M+Na-2H]-	483.160966	197.3
[M]+	462.18575142	202.9
[M]-	462.18684858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.193576

201.0

[M+Na]+

485.175518

207.9

[M-H]-

461.179024

206.7

[M+NH4]+

480.220123

199.7

[M+K]+

501.149458

201.8

[M+H-H2O]+

445.183560

194.2

[M+HCOO]-

507.184501

211.5

[M+CH3COO]-

521.200151

206.9

[M+Na-2H]-

483.160966

197.3

[M]+

462.18575142

202.9

[M]-

462.18684858

202.9

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

384329-76-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe