PubChemLite - Chembl386334 (C29H30N7O5P)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NP(=O)(OC[C@@H]3C[C@@H](C=C3)N4C=NC5=C(N=CN=C54)N)OC6=CC=CC=C6

InChI

InChI=1S/C29H30N7O5P/c1-39-29(37)25(14-20-15-31-24-10-6-5-9-23(20)24)35-42(38,41-22-7-3-2-4-8-22)40-16-19-11-12-21(13-19)36-18-34-26-27(30)32-17-33-28(26)36/h2-12,15,17-19,21,25,31H,13-14,16H2,1H3,(H,35,38)(H2,30,32,33)/t19-,21+,25+,42?/m0/s1

InChIKey

OTISJZZZQHLPLU-FXPMLRSHSA-N

Compound name

methyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)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]+	588.21188	221.3
[M+Na]+	610.19382	223.1
[M-H]-	586.19732	229.1
[M+NH4]+	605.23842	222.3
[M+K]+	626.16776	220.4
[M+H-H2O]+	570.20186	208.0
[M+HCOO]-	632.20280	240.8
[M+CH3COO]-	646.21845	226.2
[M+Na-2H]-	608.17927	218.8
[M]+	587.20405	224.5
[M]-	587.20515	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.21188

221.3

[M+Na]+

610.19382

223.1

[M-H]-

586.19732

229.1

[M+NH4]+

605.23842

222.3

[M+K]+

626.16776

220.4

[M+H-H2O]+

570.20186

208.0

[M+HCOO]-

632.20280

240.8

[M+CH3COO]-

646.21845

226.2

[M+Na-2H]-

608.17927

218.8

[M]+

587.20405

224.5

[M]-

587.20515

224.5

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

Chembl386334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe