CID 11971452

Diisobutylaminobenzoyloxypropyl theophylline

Structural Information

Molecular Formula
C25H35N5O4
SMILES
CC(C)CN(CC(C)C)CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChIKey
SQBWCQROZHGTAU-UHFFFAOYSA-N
Compound name
[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

469.2689 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.27618 215.1
[M+Na]+ 492.25812 221.5
[M-H]- 468.26162 219.5
[M+NH4]+ 487.30272 221.0
[M+K]+ 508.23206 218.2
[M+H-H2O]+ 452.26616 204.0
[M+HCOO]- 514.26710 230.9
[M+CH3COO]- 528.28275 245.4
[M+Na-2H]- 490.24357 211.3
[M]+ 469.26835 224.3
[M]- 469.26945 224.3
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

patents stripe