PubChemLite - Tryptophanyl-5'amp (C21H24N7O8P)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)N

InChI

InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1

InChIKey

IFQVDHDRFCKAAW-SQIXAUHQSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-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]+	534.14968	212.7
[M+Na]+	556.13162	218.8
[M-H]-	532.13512	206.6
[M+NH4]+	551.17622	213.8
[M+K]+	572.10556	219.0
[M+H-H2O]+	516.13966	195.4
[M+HCOO]-	578.14060	215.8
[M+CH3COO]-	592.15625	242.6
[M+Na-2H]-	554.11707	208.0
[M]+	533.14185	224.6
[M]-	533.14295	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14968

212.7

[M+Na]+

556.13162

218.8

[M-H]-

532.13512

206.6

[M+NH4]+

551.17622

213.8

[M+K]+

572.10556

219.0

[M+H-H2O]+

516.13966

195.4

[M+HCOO]-

578.14060

215.8

[M+CH3COO]-

592.15625

242.6

[M+Na-2H]-

554.11707

208.0

[M]+

533.14185

224.6

[M]-

533.14295

224.6

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

Tryptophanyl-5'amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe