CID 51036643

Schembl1308568

Structural Information

Molecular Formula
C17H34N2O3
SMILES
CC(C)N(CCNC(=O)CCCCCCCC(=O)O)C(C)C
InChI
InChI=1S/C17H34N2O3/c1-14(2)19(15(3)4)13-12-18-16(20)10-8-6-5-7-9-11-17(21)22/h14-15H,5-13H2,1-4H3,(H,18,20)(H,21,22)
InChIKey
LAOKJSWBEZVBIK-UHFFFAOYSA-N
Compound name
9-[2-[di(propan-2-yl)amino]ethylamino]-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

314.25696 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.26424 185.6
[M+Na]+ 337.24618 185.9
[M-H]- 313.24968 184.1
[M+NH4]+ 332.29078 199.2
[M+K]+ 353.22012 185.7
[M+H-H2O]+ 297.25422 178.2
[M+HCOO]- 359.25516 203.9
[M+CH3COO]- 373.27081 217.9
[M+Na-2H]- 335.23163 181.0
[M]+ 314.25641 188.9
[M]- 314.25751 188.9
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

patents stripe