CID 14215292

Hex3cer 18:1;2o/18:0

Structural Information

Molecular Formula
C54H101NO18
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC(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)C(/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+
InChIKey
KWGVNZWSEWAOMI-OWWNRXNESA-N
Compound name
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]octadecanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

25
Patents

1051.7019 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.7092 318.1
[M+Na]+ 1074.6911 316.1
[M-H]- 1050.6946 313.2
[M+NH4]+ 1069.7357 316.8
[M+K]+ 1090.6651 312.6
[M+H-H2O]+ 1034.6992 308.5
[M+HCOO]- 1096.7001 317.0
[M+CH3COO]- 1110.7158 319.1
[M+Na-2H]- 1072.6766 347.9
[M]+ 1051.7014 319.5
[M]- 1051.7024 319.5
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.