PubChemLite - Schembl23256794 (C23H28N5O7P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H28N5O7P/c1-3-32-19(29)9-17-11-34-36(31,35-12-17)15-33-16(2)10-28-14-26-20-21(24-13-25-22(20)28)27-23(30)18-7-5-4-6-8-18/h4-8,13-14,16-17H,3,9-12,15H2,1-2H3,(H,24,25,27,30)/t16-,17?,36?/m1/s1

InChIKey

KCGHAHSJJSPDGK-MJJXPSDGSA-N

Compound name

ethyl 2-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate

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]+	518.17988	218.0
[M+Na]+	540.16182	220.9
[M-H]-	516.16532	222.9
[M+NH4]+	535.20642	219.1
[M+K]+	556.13576	221.5
[M+H-H2O]+	500.16986	203.2
[M+HCOO]-	562.17080	235.1
[M+CH3COO]-	576.18645	243.5
[M+Na-2H]-	538.14727	216.0
[M]+	517.17205	223.5
[M]-	517.17315	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17988

218.0

[M+Na]+

540.16182

220.9

[M-H]-

516.16532

222.9

[M+NH4]+

535.20642

219.1

[M+K]+

556.13576

221.5

[M+H-H2O]+

500.16986

203.2

[M+HCOO]-

562.17080

235.1

[M+CH3COO]-

576.18645

243.5

[M+Na-2H]-

538.14727

216.0

[M]+

517.17205

223.5

[M]-

517.17315

223.5

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

Schembl23256794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe