CID 20057318

Trihexosylceramide (d18:1/24:1(15z))

Structural Information

Molecular Formula
C60H111NO18
SMILES
CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)O
InChI
InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17+,37-35+
InChIKey
FZLJBZZCTNZGFA-YOPMPTLHSA-N
Compound name
(E)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

1133.7802 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.7875 332.1
[M+Na]+ 1156.7694 330.1
[M-H]- 1132.7729 327.5
[M+NH4]+ 1151.8140 330.8
[M+K]+ 1172.7434 325.8
[M+H-H2O]+ 1116.7775 322.0
[M+HCOO]- 1178.7784 330.6
[M+CH3COO]- 1192.7941 332.4
[M+Na-2H]- 1154.7549 362.2
[M]+ 1133.7797 333.5
[M]- 1133.7807 333.5
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

No patent data available for this compound.