CID 361381

Nsc624405

Structural Information

Molecular Formula
C33H40N2O6
SMILES
CC(C)C1=CC(=O)C(=C(C=C1)C(C2=CC=C(C=C2)OCC(=O)NCCN(C)C)C3=C(C(=O)C=C(C=C3)C(C)C)O)O
InChI
InChI=1S/C33H40N2O6/c1-20(2)23-9-13-26(32(39)28(36)17-23)31(27-14-10-24(21(3)4)18-29(37)33(27)40)22-7-11-25(12-8-22)41-19-30(38)34-15-16-35(5)6/h7-14,17-18,20-21,31H,15-16,19H2,1-6H3,(H,34,38)(H,36,39)(H,37,40)
InChIKey
PIFAOIGUOHHDDP-UHFFFAOYSA-N
Compound name
2-[4-[bis(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.28864 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29592 236.4
[M+Na]+ 583.27786 239.5
[M-H]- 559.28136 247.0
[M+NH4]+ 578.32246 239.9
[M+K]+ 599.25180 247.5
[M+H-H2O]+ 543.28590 230.1
[M+HCOO]- 605.28684 251.9
[M+CH3COO]- 619.30249 257.9
[M+Na-2H]- 581.26331 229.1
[M]+ 560.28809 237.8
[M]- 560.28919 237.8
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.