CID 112862

Einecs 263-601-9

Structural Information

Molecular Formula
C23H38N2O5
SMILES
CCCCCCCCCC1=CC(=C(C(=C1)CN(C)CC(=O)O)O)CN(C)CC(=O)O
InChI
InChI=1S/C23H38N2O5/c1-4-5-6-7-8-9-10-11-18-12-19(14-24(2)16-21(26)27)23(30)20(13-18)15-25(3)17-22(28)29/h12-13,30H,4-11,14-17H2,1-3H3,(H,26,27)(H,28,29)
InChIKey
ROOXTJQOZOYWLM-UHFFFAOYSA-N
Compound name
2-[[3-[[carboxymethyl(methyl)amino]methyl]-2-hydroxy-5-nonylphenyl]methyl-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

422.27808 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28536 208.0
[M+Na]+ 445.26730 208.8
[M-H]- 421.27080 208.5
[M+NH4]+ 440.31190 216.6
[M+K]+ 461.24124 207.0
[M+H-H2O]+ 405.27534 199.2
[M+HCOO]- 467.27628 225.6
[M+CH3COO]- 481.29193 236.6
[M+Na-2H]- 443.25275 202.2
[M]+ 422.27753 213.8
[M]- 422.27863 213.8
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