PubChemLite - Regrelor (C22H25N6O8P)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[C@@H](O4)/C=C/C5=CC=CC=C5

InChI

InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1

InChIKey

NXHAXEBZOXCDKD-XIXRRVGJSA-N

Compound name

[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

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]+	533.15444	216.1
[M+Na]+	555.13638	218.7
[M-H]-	531.13988	222.2
[M+NH4]+	550.18098	217.0
[M+K]+	571.11032	220.3
[M+H-H2O]+	515.14442	206.4
[M+HCOO]-	577.14536	232.1
[M+CH3COO]-	591.16101	244.3
[M+Na-2H]-	553.12183	213.5
[M]+	532.14661	220.4
[M]-	532.14771	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.15444

216.1

[M+Na]+

555.13638

218.7

[M-H]-

531.13988

222.2

[M+NH4]+

550.18098

217.0

[M+K]+

571.11032

220.3

[M+H-H2O]+

515.14442

206.4

[M+HCOO]-

577.14536

232.1

[M+CH3COO]-

591.16101

244.3

[M+Na-2H]-

553.12183

213.5

[M]+

532.14661

220.4

[M]-

532.14771

220.4

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

Regrelor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe