CID 14184732

Schembl29360761

Structural Information

Molecular Formula
C60H113NO18
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+
InChIKey
MRVRZXMLIKCXOT-MHAUTQJVSA-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]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

242
Patents

1135.7958 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.8031 333.5
[M+Na]+ 1158.7850 331.7
[M-H]- 1134.7885 328.8
[M+NH4]+ 1153.8296 332.2
[M+K]+ 1174.7590 327.4
[M+H-H2O]+ 1118.7931 323.5
[M+HCOO]- 1180.7940 332.0
[M+CH3COO]- 1194.8097 333.8
[M+Na-2H]- 1156.7705 363.8
[M]+ 1135.7953 335.0
[M]- 1135.7963 335.0
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