CID 20057316

Hex3cer 18:1;2o/20:0

Structural Information

Molecular Formula
C56H105NO18
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+
InChIKey
LQRNTTGLRTZWKM-QOSDPKFLSA-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]icosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1079.7332 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.7405 331.5
[M+Na]+ 1102.7224 331.6
[M+NH4]+ 1097.7670 331.6
[M+K]+ 1118.6964 330.4
[M-H]- 1078.7259 325.7
[M+Na-2H]- 1100.7079 349.6
[M]+ 1079.7327 330.8
[M]- 1079.7337 330.8
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.