CID 20144529

2h-1-benzopyran-2-one, 7-hydroxy-6-((4-(2-hydroxyethyl)-1-piperazinyl)methyl)-4-methyl-8-(2-propenyl)-, dihydrochloride

Structural Information

Molecular Formula
C20H26N2O4
SMILES
CC1=CC(=O)OC2=C1C=C(C(=C2CC=C)O)CN3CCN(CC3)CCO
InChI
InChI=1S/C20H26N2O4/c1-3-4-16-19(25)15(12-17-14(2)11-18(24)26-20(16)17)13-22-7-5-21(6-8-22)9-10-23/h3,11-12,23,25H,1,4-10,13H2,2H3
InChIKey
QUVJFZNJVFBGKX-UHFFFAOYSA-N
Compound name
7-hydroxy-6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methyl-8-prop-2-enylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.18927 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.196546 189.0
[M+Na]+ 381.178488 196.2
[M-H]- 357.181994 191.5
[M+NH4]+ 376.223093 197.7
[M+K]+ 397.152428 191.0
[M+H-H2O]+ 341.186530 179.4
[M+HCOO]- 403.187471 201.0
[M+CH3COO]- 417.203121 213.8
[M+Na-2H]- 379.163936 189.4
[M]+ 358.18872142 189.2
[M]- 358.18981858 189.2
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