CID 170261

39979-46-9

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC(CCN1C(=O)C=CC1=O)CC(C)(C)CN2C(=O)C=CC2=O
InChI
InChI=1S/C17H22N2O4/c1-12(8-9-18-13(20)4-5-14(18)21)10-17(2,3)11-19-15(22)6-7-16(19)23/h4-7,12H,8-11H2,1-3H3
InChIKey
XQCDLHVXAXBMGW-UHFFFAOYSA-N
Compound name
1-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

758
Patents

318.15796 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 174.8
[M+Na]+ 341.14718 182.2
[M-H]- 317.15068 179.3
[M+NH4]+ 336.19178 190.3
[M+K]+ 357.12112 179.3
[M+H-H2O]+ 301.15522 168.2
[M+HCOO]- 363.15616 193.2
[M+CH3COO]- 377.17181 207.9
[M+Na-2H]- 339.13263 172.1
[M]+ 318.15741 178.1
[M]- 318.15851 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe