CID 5388010

Nsc630732

Structural Information

Molecular Formula
C30H50N2O3
SMILES
CCCCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)CN2CCN(CC2)C
InChI
InChI=1S/C30H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27(25-32-22-20-31(2)21-23-32)28(33)24-29(35-3)30(26)34/h9-10,24H,4-8,11-23,25H2,1-3H3/b10-9-
InChIKey
PFAOMSOCYHTNSH-KTKRTIGZSA-N
Compound name
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.38214 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.38942 229.8
[M+Na]+ 509.37136 230.4
[M-H]- 485.37486 230.3
[M+NH4]+ 504.41596 234.7
[M+K]+ 525.34530 223.3
[M+H-H2O]+ 469.37940 218.1
[M+HCOO]- 531.38034 241.2
[M+CH3COO]- 545.39599 245.2
[M+Na-2H]- 507.35681 222.1
[M]+ 486.38159 233.7
[M]- 486.38269 233.7
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.