CID 162370972

(indol-3-yl)acetyl-amp

Structural Information

Molecular Formula
C20H21N6O8P
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C20H21N6O8P/c21-18-15-19(24-8-23-18)26(9-25-15)20-17(29)16(28)13(33-20)7-32-35(30,31)34-14(27)5-10-6-22-12-4-2-1-3-11(10)12/h1-4,6,8-9,13,16-17,20,22,28-29H,5,7H2,(H,30,31)(H2,21,23,24)/t13-,16-,17-,20-/m1/s1
InChIKey
BCGXTVVDYBAZGZ-AEVYOOLXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.11584 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.12312 205.0
[M+Na]+ 527.10506 209.9
[M-H]- 503.10856 207.8
[M+NH4]+ 522.14966 207.4
[M+K]+ 543.07900 209.4
[M+H-H2O]+ 487.11310 195.3
[M+HCOO]- 549.11404 220.3
[M+CH3COO]- 563.12969 233.6
[M+Na-2H]- 525.09051 202.0
[M]+ 504.11529 208.4
[M]- 504.11639 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.