CID 68885

Orb1697788

Structural Information

Molecular Formula
C29H36N2O9
SMILES
CC(=O)C1=C2C(=C(C=C1)OCC(CN3CCN(CC3)C(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC)O)OCCO2
InChI
InChI=1S/C29H36N2O9/c1-19(32)22-6-7-23(29-27(22)38-13-14-39-29)40-18-21(33)17-30-9-11-31(12-10-30)26(34)8-5-20-15-24(35-2)28(37-4)25(16-20)36-3/h5-8,15-16,21,33H,9-14,17-18H2,1-4H3
InChIKey
SYFDPNLESAYNCB-UHFFFAOYSA-N
Compound name
1-[4-[3-[(8-acetyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]-2-hydroxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.24207 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24935 233.8
[M+Na]+ 579.23129 234.4
[M-H]- 555.23479 239.5
[M+NH4]+ 574.27589 231.6
[M+K]+ 595.20523 235.0
[M+H-H2O]+ 539.23933 221.1
[M+HCOO]- 601.24027 239.4
[M+CH3COO]- 615.25592 252.3
[M+Na-2H]- 577.21674 229.0
[M]+ 556.24152 238.1
[M]- 556.24262 238.1
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.