CID 42608339

N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate

Structural Information

Molecular Formula
C32H63NO5S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m0/s1
InChIKey
ZDDRTKNXOLODNW-JHRQRACZSA-N
Compound name
(E,2R,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.4427 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.44998 251.5
[M+Na]+ 596.43192 255.2
[M-H]- 572.43542 240.8
[M+NH4]+ 591.47652 251.1
[M+K]+ 612.40586 256.1
[M+H-H2O]+ 556.43996 247.4
[M+HCOO]- 618.44090 251.7
[M+CH3COO]- 632.45655 255.1
[M+Na-2H]- 594.41737 234.7
[M]+ 573.44215 249.5
[M]- 573.44325 249.5
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.