CID 3006776

Chembl1179327

Structural Information

Molecular Formula
C31H62NO4
SMILES
CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C31H62NO4/c1-6-8-10-12-14-16-17-18-20-22-24-26-35-31(34)27-29(28-32(3,4)5)36-30(33)25-23-21-19-15-13-11-9-7-2/h29H,6-28H2,1-5H3/q+1/t29-/m1/s1
InChIKey
FJTKPCBVZNASMK-GDLZYMKVSA-N
Compound name
trimethyl-[(2R)-4-oxo-4-tridecoxy-2-undecanoyloxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.4679 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.47518 246.8
[M+Na]+ 535.45712 254.1
[M-H]- 511.46062 239.6
[M+NH4]+ 530.50172 252.4
[M+K]+ 551.43106 252.5
[M+H-H2O]+ 495.46516 242.3
[M+HCOO]- 557.46610 255.8
[M+CH3COO]- 571.48175 248.7
[M+Na-2H]- 533.44257 233.6
[M]+ 512.46735 246.7
[M]- 512.46845 246.7
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

No patent data available for this compound.