CID 70689346

Chembl2106748

Structural Information

Molecular Formula
C20H32N2O4
SMILES
CC\1(OC(C(=O)/C1=C/NCCN/C=C/2\C(OC(C2=O)(C)C)(C)C)(C)C)C
InChI
InChI=1S/C20H32N2O4/c1-17(2)13(15(23)19(5,6)25-17)11-21-9-10-22-12-14-16(24)20(7,8)26-18(14,3)4/h11-12,21-22H,9-10H2,1-8H3/b13-11-,14-12-
InChIKey
WTJNRTWSVRJUNX-XSYHWHKQSA-N
Compound name
(4E)-2,2,5,5-tetramethyl-4-[[2-[[(E)-(2,2,5,5-tetramethyl-4-oxooxolan-3-ylidene)methyl]amino]ethylamino]methylidene]oxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.2362 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24348 171.6
[M+Na]+ 387.22542 179.9
[M-H]- 363.22892 179.8
[M+NH4]+ 382.27002 193.2
[M+K]+ 403.19936 178.2
[M+H-H2O]+ 347.23346 171.0
[M+HCOO]- 409.23440 191.1
[M+CH3COO]- 423.25005 221.9
[M+Na-2H]- 385.21087 175.1
[M]+ 364.23565 175.7
[M]- 364.23675 175.7
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.