CID 364963

Nsc631849

Structural Information

Molecular Formula
C28H31NO5
SMILES
COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)C(=O)C(=O)NC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C28H31NO5/c1-33-22-7-3-18(4-8-22)24(26(30)19-5-9-23(34-2)10-6-19)27(31)28(32)29-25-20-12-16-11-17(14-20)15-21(25)13-16/h3-10,16-17,20-21,24-25H,11-15H2,1-2H3,(H,29,32)
InChIKey
ITGBKVMWMJHAOX-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-3,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.2202 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.22748 204.2
[M+Na]+ 484.20942 200.2
[M-H]- 460.21292 203.4
[M+NH4]+ 479.25402 215.5
[M+K]+ 500.18336 198.2
[M+H-H2O]+ 444.21746 194.3
[M+HCOO]- 506.21840 206.5
[M+CH3COO]- 520.23405 207.4
[M+Na-2H]- 482.19487 206.8
[M]+ 461.21965 205.8
[M]- 461.22075 205.8
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.