PubChemLite - Nuc-7738 (C26H29N6O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C[C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OC5=CC=CC=C5

InChI

InChI=1S/C26H29N6O7P/c1-17(26(34)36-13-18-8-4-2-5-9-18)31-40(35,39-19-10-6-3-7-11-19)37-14-20-12-21(33)25(38-20)32-16-30-22-23(27)28-15-29-24(22)32/h2-11,15-17,20-21,25,33H,12-14H2,1H3,(H,31,35)(H2,27,28,29)/t17-,20-,21-,25+,40?/m0/s1

InChIKey

UDLWWGQHMQIYCV-FELPLCCLSA-N

Compound name

benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	569.19081	220.7
[M+Na]+	591.17275	221.4
[M-H]-	567.17625	227.9
[M+NH4]+	586.21735	219.4
[M+K]+	607.14669	221.2
[M+H-H2O]+	551.18079	206.8
[M+HCOO]-	613.18173	239.0
[M+CH3COO]-	627.19738	252.8
[M+Na-2H]-	589.15820	218.6
[M]+	568.18298	223.4
[M]-	568.18408	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.19081

220.7

[M+Na]+

591.17275

221.4

[M-H]-

567.17625

227.9

[M+NH4]+

586.21735

219.4

[M+K]+

607.14669

221.2

[M+H-H2O]+

551.18079

206.8

[M+HCOO]-

613.18173

239.0

[M+CH3COO]-

627.19738

252.8

[M+Na-2H]-

589.15820

218.6

[M]+

568.18298

223.4

[M]-

568.18408

223.4

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

Nuc-7738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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