CID 3081346

Ct-2584

Structural Information

Molecular Formula
C30H55N5O3
SMILES
CCCCCCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3
InChIKey
MZNMZWZGUGFQJP-UHFFFAOYSA-N
Compound name
1-[11-(dodecylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2676
Patents

533.4305 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.43778 241.2
[M+Na]+ 556.41972 244.3
[M-H]- 532.42322 237.4
[M+NH4]+ 551.46432 244.0
[M+K]+ 572.39366 236.6
[M+H-H2O]+ 516.42776 229.5
[M+HCOO]- 578.42870 254.5
[M+CH3COO]- 592.44435 254.7
[M+Na-2H]- 554.40517 235.6
[M]+ 533.42995 252.7
[M]- 533.43105 252.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe