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]+ 359.19655 189.0
[M+Na]+ 381.17849 196.2
[M-H]- 357.18199 191.5
[M+NH4]+ 376.22309 197.7
[M+K]+ 397.15243 191.0
[M+H-H2O]+ 341.18653 179.4
[M+HCOO]- 403.18747 201.0
[M+CH3COO]- 417.20312 213.8
[M+Na-2H]- 379.16394 189.4
[M]+ 358.18872 189.2
[M]- 358.18982 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