CID 3064703

8-(benzylamino)-7-(2-hydroxy-3-(4-(2-hydroxypropyl)-1-piperazinyl)propyl)theophylline 2hcl

Structural Information

Molecular Formula
C24H35N7O4
SMILES
CC(CN1CCN(CC1)CC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O)O
InChI
InChI=1S/C24H35N7O4/c1-17(32)14-29-9-11-30(12-10-29)15-19(33)16-31-20-21(27(2)24(35)28(3)22(20)34)26-23(31)25-13-18-7-5-4-6-8-18/h4-8,17,19,32-33H,9-16H2,1-3H3,(H,25,26)
InChIKey
IWYDRCZZZOUWBF-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[2-hydroxy-3-[4-(2-hydroxypropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.27505 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.28233 220.0
[M+Na]+ 508.26427 225.9
[M-H]- 484.26777 221.1
[M+NH4]+ 503.30887 220.4
[M+K]+ 524.23821 218.9
[M+H-H2O]+ 468.27231 207.9
[M+HCOO]- 530.27325 228.5
[M+CH3COO]- 544.28890 240.6
[M+Na-2H]- 506.24972 216.6
[M]+ 485.27450 221.0
[M]- 485.27560 221.0
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.