CID 5937291

Nsc630511

Structural Information

Molecular Formula
C27H45NO3
SMILES
CCCCCC/C=C/CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)CN(C)C
InChI
InChI=1S/C27H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(22-28(2)3)25(29)21-26(31-4)27(23)30/h10-11,21H,5-9,12-20,22H2,1-4H3/b11-10+
InChIKey
GOYPCFXKNLZSHX-ZHACJKMWSA-N
Compound name
2-[(dimethylamino)methyl]-3-[(E)-heptadec-10-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.33994 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.34722 214.3
[M+Na]+ 454.32916 216.7
[M-H]- 430.33266 216.9
[M+NH4]+ 449.37376 225.2
[M+K]+ 470.30310 211.9
[M+H-H2O]+ 414.33720 205.4
[M+HCOO]- 476.33814 234.0
[M+CH3COO]- 490.35379 241.5
[M+Na-2H]- 452.31461 209.0
[M]+ 431.33939 223.6
[M]- 431.34049 223.6
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.