CID 21118793

Dtxsid80890007

Structural Information

Molecular Formula
C22H43NO7S
SMILES
CCCCCCCCCCCCCCCOCCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H43NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18-15-16-23-21(24)19-20(22(25)26)31(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
ZTROFCPNLGEVIU-UHFFFAOYSA-N
Compound name
4-oxo-4-(3-pentadecoxypropylamino)-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.27603 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.28331 220.6
[M+Na]+ 488.26525 224.9
[M-H]- 464.26875 214.7
[M+NH4]+ 483.30985 222.0
[M+K]+ 504.23919 221.7
[M+H-H2O]+ 448.27329 218.0
[M+HCOO]- 510.27423 224.7
[M+CH3COO]- 524.28988 231.2
[M+Na-2H]- 486.25070 207.5
[M]+ 465.27548 219.5
[M]- 465.27658 219.5
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.