CID 70698982

N-(2r-hydroxy-15-methyl-3e-octadecenoyl)-4e,10e,12e-sphingatrienine

Structural Information

Molecular Formula
C37H67NO4
SMILES
CCCCCCC/C=C/C=C/CC/C=C/[C@H]([C@H](CO)NC(=O)[C@@H](/C=C/CCCCCCCCCC(C)CCCC)O)O
InChI
InChI=1S/C37H67NO4/c1-4-6-8-9-10-11-12-13-14-17-20-23-26-30-35(40)34(32-39)38-37(42)36(41)31-27-24-21-18-15-16-19-22-25-29-33(3)28-7-5-2/h12-14,17,26-27,30-31,33-36,39-41H,4-11,15-16,18-25,28-29,32H2,1-3H3,(H,38,42)/b13-12+,17-14+,30-26+,31-27+/t33?,34-,35+,36+/m0/s1
InChIKey
WTKXLDJIBUCSPZ-OOXMFWFLSA-N
Compound name
(E,2R)-N-[(2S,3R,4E,8E,10E)-1,3-dihydroxyoctadeca-4,8,10-trien-2-yl]-2-hydroxy-14-methyloctadec-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.507 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.51428 253.7
[M+Na]+ 612.49622 260.3
[M-H]- 588.49972 245.4
[M+NH4]+ 607.54082 253.4
[M+K]+ 628.47016 261.2
[M+H-H2O]+ 572.50426 251.4
[M+HCOO]- 634.50520 247.4
[M+CH3COO]- 648.52085 260.4
[M+Na-2H]- 610.48167 238.0
[M]+ 589.50645 247.5
[M]- 589.50755 247.5
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.