CID 20057319

Hex3cer 18:1;2o/26:0

Structural Information

Molecular Formula
C62H117NO18
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+
InChIKey
YWHNDSBMLSKIRV-NHFVQZBWSA-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]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

0
Patents

1163.827 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.8343 338.6
[M+Na]+ 1186.8162 336.8
[M-H]- 1162.8197 334.0
[M+NH4]+ 1181.8608 337.3
[M+K]+ 1202.7902 332.2
[M+H-H2O]+ 1146.8243 328.4
[M+HCOO]- 1208.8252 337.0
[M+CH3COO]- 1222.8409 338.6
[M+Na-2H]- 1184.8017 369.0
[M]+ 1163.8265 340.1
[M]- 1163.8275 340.1
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.