CID 178203643

Orb3144969

Structural Information

Molecular Formula
C56H104N2O18
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)49(68)52(43(36-61)74-55)75-56-51(70)53(47(66)42(35-60)73-56)76-54-45(57-38(3)62)48(67)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54-,55+,56-/m0/s1
InChIKey
FPSVYYGGBZTSOO-ZZTSMZDOSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1092.7284 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.7357 328.4
[M+Na]+ 1115.7176 325.7
[M-H]- 1091.7211 324.6
[M+NH4]+ 1110.7622 327.3
[M+K]+ 1131.6916 322.6
[M+H-H2O]+ 1075.7257 318.0
[M+HCOO]- 1137.7266 327.1
[M+CH3COO]- 1151.7423 329.0
[M+Na-2H]- 1113.7031 360.5
[M]+ 1092.7279 332.3
[M]- 1092.7289 332.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.