CID 9578739

Nsc697498

Structural Information

Molecular Formula
C22H36N2O4
SMILES
CC1CCC(C(C1)OC(=O)N/N=C/C(CCC(=O)OC)C(C)(C)C#C)C(C)C
InChI
InChI=1S/C22H36N2O4/c1-8-22(5,6)17(10-12-20(25)27-7)14-23-24-21(26)28-19-13-16(4)9-11-18(19)15(2)3/h1,14-19H,9-13H2,2-7H3,(H,24,26)/b23-14+
InChIKey
SVQQQWDNJANLRW-OEAKJJBVSA-N
Compound name
methyl 5,5-dimethyl-4-[(E)-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylhydrazinylidene]methyl]hept-6-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.26752 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.27480 198.0
[M+Na]+ 415.25674 200.7
[M-H]- 391.26024 199.4
[M+NH4]+ 410.30134 207.9
[M+K]+ 431.23068 198.8
[M+H-H2O]+ 375.26478 185.1
[M+HCOO]- 437.26572 208.5
[M+CH3COO]- 451.28137 234.3
[M+Na-2H]- 413.24219 192.7
[M]+ 392.26697 193.6
[M]- 392.26807 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.