CID 20057317

Schembl28611211

Structural Information

Molecular Formula
C58H109NO18
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+
InChIKey
IPRFVQMZNCETMH-LAPDZXRHSA-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]docosanamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

21
Patents

1107.7645 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.7718 328.4
[M+Na]+ 1130.7537 326.6
[M-H]- 1106.7572 323.7
[M+NH4]+ 1125.7983 327.1
[M+K]+ 1146.7277 322.5
[M+H-H2O]+ 1090.7618 318.5
[M+HCOO]- 1152.7627 327.0
[M+CH3COO]- 1166.7784 328.9
[M+Na-2H]- 1128.7392 358.5
[M]+ 1107.7640 329.9
[M]- 1107.7650 329.9
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

patents stripe