CID 135494907

Nsc637515

Structural Information

Molecular Formula
C21H19N5O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)NC(=N3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H19N5O5S/c1-14-7-9-16(10-8-14)32(29,30)31-12-11-26-13-22-18-17(26)20(28)25-21(23-18)24-19(27)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25,27,28)
InChIKey
LKMUJBRHMQSHIL-UHFFFAOYSA-N
Compound name
2-(2-benzamido-6-oxo-1H-purin-7-yl)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11798 205.1
[M+Na]+ 476.09992 214.4
[M-H]- 452.10342 210.8
[M+NH4]+ 471.14452 210.3
[M+K]+ 492.07386 207.7
[M+H-H2O]+ 436.10796 195.2
[M+HCOO]- 498.10890 218.5
[M+CH3COO]- 512.12455 226.7
[M+Na-2H]- 474.08537 209.1
[M]+ 453.11015 210.9
[M]- 453.11125 210.9
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.