PubChemLite - Cf1584 (C25H32N7O5P)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5

InChI

InChI=1S/C25H32N7O5P/c1-25(2,23(33)35-3)31-38(34,37-19-7-5-4-6-8-19)36-14-16-9-12-18(13-16)32-15-27-20-21(28-17-10-11-17)29-24(26)30-22(20)32/h4-9,12,15-18H,10-11,13-14H2,1-3H3,(H,31,34)(H3,26,28,29,30)/t16-,18+,38?/m1/s1

InChIKey

YMALEKBIOOKILD-WWQBIUEUSA-N

Compound name

methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

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]+	542.22758	221.0
[M+Na]+	564.20952	224.7
[M-H]-	540.21302	228.8
[M+NH4]+	559.25412	219.5
[M+K]+	580.18346	220.2
[M+H-H2O]+	524.21756	210.1
[M+HCOO]-	586.21850	242.7
[M+CH3COO]-	600.23415	253.8
[M+Na-2H]-	562.19497	221.3
[M]+	541.21975	226.4
[M]-	541.22085	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.22758

221.0

[M+Na]+

564.20952

224.7

[M-H]-

540.21302

228.8

[M+NH4]+

559.25412

219.5

[M+K]+

580.18346

220.2

[M+H-H2O]+

524.21756

210.1

[M+HCOO]-

586.21850

242.7

[M+CH3COO]-

600.23415

253.8

[M+Na-2H]-

562.19497

221.3

[M]+

541.21975

226.4

[M]-

541.22085

226.4

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

Cf1584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe