CID 109267

68298-15-7

Structural Information

Molecular Formula
C21H42N2O8S
SMILES
CCCCCCCCCCCC(=O)N(CCN(CC(CS(=O)(=O)O)O)CC(=O)O)CCO
InChI
InChI=1S/C21H42N2O8S/c1-2-3-4-5-6-7-8-9-10-11-20(26)23(14-15-24)13-12-22(17-21(27)28)16-19(25)18-32(29,30)31/h19,24-25H,2-18H2,1H3,(H,27,28)(H,29,30,31)
InChIKey
QRQAVCOAFCXRIQ-UHFFFAOYSA-N
Compound name
2-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl-(2-hydroxy-3-sulfopropyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.26617 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.27345 223.2
[M+Na]+ 505.25539 229.0
[M-H]- 481.25889 223.3
[M+NH4]+ 500.29999 227.5
[M+K]+ 521.22933 225.6
[M+H-H2O]+ 465.26343 221.0
[M+HCOO]- 527.26437 221.0
[M+CH3COO]- 541.28002 237.5
[M+Na-2H]- 503.24084 211.0
[M]+ 482.26562 220.2
[M]- 482.26672 220.2
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.