CID 3071374

2,4-pyrimidinediamine, 6-(4-(5-benzofuranylmethyl)-1-piperazinyl)-n,n'-di-2-propenyl-, (e)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C23H28N6O
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(C=C3)OC=C4
InChI
InChI=1S/C23H28N6O/c1-3-8-24-21-16-22(27-23(26-21)25-9-4-2)29-12-10-28(11-13-29)17-18-5-6-20-19(15-18)7-14-30-20/h3-7,14-16H,1-2,8-13,17H2,(H2,24,25,26,27)
InChIKey
VOPOYYXUCZGFPE-UHFFFAOYSA-N
Compound name
6-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.23245 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23973 200.7
[M+Na]+ 427.22167 206.3
[M-H]- 403.22517 205.9
[M+NH4]+ 422.26627 206.4
[M+K]+ 443.19561 198.8
[M+H-H2O]+ 387.22971 187.7
[M+HCOO]- 449.23065 217.0
[M+CH3COO]- 463.24630 207.8
[M+Na-2H]- 425.20712 203.0
[M]+ 404.23190 199.6
[M]- 404.23300 199.6
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