CID 11464820

Schembl26643014

Structural Information

Molecular Formula
C19H37NO8S
SMILES
CCCCCCC(=O)CCCCCCCC[C@H]([C@@](CO)(C(=O)O)N)OS(=O)(=O)O
InChI
InChI=1S/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/t17-,19+/m1/s1
InChIKey
VDFZNNFUNCRYKZ-MJGOQNOKSA-N
Compound name
(2S,3R)-2-amino-2-(hydroxymethyl)-12-oxo-3-sulfooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

439.224 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.23128 198.6
[M+Na]+ 462.21322 201.5
[M-H]- 438.21672 196.1
[M+NH4]+ 457.25782 199.1
[M+K]+ 478.18716 198.4
[M+H-H2O]+ 422.22126 193.4
[M+HCOO]- 484.22220 202.6
[M+CH3COO]- 498.23785 223.2
[M+Na-2H]- 460.19867 186.9
[M]+ 439.22345 197.5
[M]- 439.22455 197.5
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

patents stripe