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
4
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 323.3
[M+Na]+ 1102.7224 321.4
[M-H]- 1078.7259 318.5
[M+NH4]+ 1097.7670 322.0
[M+K]+ 1118.6964 317.6
[M+H-H2O]+ 1062.7305 313.5
[M+HCOO]- 1124.7314 322.0
[M+CH3COO]- 1138.7471 324.0
[M+Na-2H]- 1100.7079 353.2
[M]+ 1079.7327 324.7
[M]- 1079.7337 324.7
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.