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]+ 599.61025 255.2
[M+Na]+ 621.59219 259.1
[M-H]- 597.59569 244.1
[M+NH4]+ 616.63679 253.7
[M+K]+ 637.56613 263.5
[M+H-H2O]+ 581.60023 247.4
[M+HCOO]- 643.60117 256.3
[M+CH3COO]- 657.61682 266.9
[M+Na-2H]- 619.57764 237.9
[M]+ 598.60242 254.7
[M]- 598.60352 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.