CID 5468019

Nsc662434

Structural Information

Molecular Formula
C27H30N2O3
SMILES
COC1=CC=CC=C1N/C(=C\C(=O)C(=O)NC23CC4CC(C2)CC(C4)C3)/C5=CC=CC=C5
InChI
InChI=1S/C27H30N2O3/c1-32-25-10-6-5-9-22(25)28-23(21-7-3-2-4-8-21)14-24(30)26(31)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20,28H,11-13,15-17H2,1H3,(H,29,31)/b23-14-
InChIKey
CRAJLCZRRSWYFN-UCQKPKSFSA-N
Compound name
(Z)-N-(1-adamantyl)-4-(2-methoxyanilino)-2-oxo-4-phenylbut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.22565 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.23293 195.4
[M+Na]+ 453.21487 191.9
[M-H]- 429.21837 194.4
[M+NH4]+ 448.25947 209.6
[M+K]+ 469.18881 187.8
[M+H-H2O]+ 413.22291 184.6
[M+HCOO]- 475.22385 200.0
[M+CH3COO]- 489.23950 199.0
[M+Na-2H]- 451.20032 202.0
[M]+ 430.22510 193.6
[M]- 430.22620 193.6
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.