PubChemLite - Schembl14367302 (C22H28N5O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)(C)O)O)OC4=CC=CC=C4

InChI

InChI=1S/C22H28N5O8P/c1-13(20(29)32-3)26-36(31,35-14-7-5-4-6-8-14)33-11-16-17(28)22(2,30)21(34-16)27-10-9-15-18(23)24-12-25-19(15)27/h4-10,12-13,16-17,21,28,30H,11H2,1-3H3,(H,26,31)(H2,23,24,25)/t13-,16+,17+,21+,22+,36?/m0/s1

InChIKey

LLDROXJCLWSFHG-OPYYQYASSA-N

Compound name

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-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]+	522.17482	212.7
[M+Na]+	544.15676	215.9
[M-H]-	520.16026	217.5
[M+NH4]+	539.20136	217.2
[M+K]+	560.13070	217.1
[M+H-H2O]+	504.16480	202.0
[M+HCOO]-	566.16574	231.6
[M+CH3COO]-	580.18139	244.0
[M+Na-2H]-	542.14221	211.7
[M]+	521.16699	217.5
[M]-	521.16809	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.17482

212.7

[M+Na]+

544.15676

215.9

[M-H]-

520.16026

217.5

[M+NH4]+

539.20136

217.2

[M+K]+

560.13070

217.1

[M+H-H2O]+

504.16480

202.0

[M+HCOO]-

566.16574

231.6

[M+CH3COO]-

580.18139

244.0

[M+Na-2H]-

542.14221

211.7

[M]+

521.16699

217.5

[M]-

521.16809

217.5

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

Schembl14367302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe