CID 146035657

C20:1 ceramide-d7

Structural Information

Molecular Formula
C38H73NO3
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,31,33,36-37,40-41H,3-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b18-17-,33-31+/t36-,37+/m0/s1/i2D3,4D2,6D2
InChIKey
VJSANVIMIYPTLW-ZAWGKZLXSA-N
Compound name
(Z)-N-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-1,3-dihydroxyoctadec-4-en-2-yl]icos-11-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

598.60297 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.610246 255.2
[M+Na]+ 621.592188 259.1
[M-H]- 597.595694 244.1
[M+NH4]+ 616.636793 253.7
[M+K]+ 637.566128 263.5
[M+H-H2O]+ 581.600230 247.4
[M+HCOO]- 643.601171 256.3
[M+CH3COO]- 657.616821 266.9
[M+Na-2H]- 619.577636 237.9
[M]+ 598.60242142 254.7
[M]- 598.60351858 254.7
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.