CID 94027

58353-68-7

Structural Information

Molecular Formula
C22H41NO6S
SMILES
CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
XYSDOVGGWORWBS-UHFFFAOYSA-N
Compound name
4-(octadec-9-enylamino)-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

447.26547 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.27275 215.8
[M+Na]+ 470.25469 221.3
[M-H]- 446.25819 210.2
[M+NH4]+ 465.29929 216.9
[M+K]+ 486.22863 205.4
[M+H-H2O]+ 430.26273 204.1
[M+HCOO]- 492.26367 220.9
[M+CH3COO]- 506.27932 227.8
[M+Na-2H]- 468.24014 205.9
[M]+ 447.26492 214.5
[M]- 447.26602 214.5
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.