CID 5497158

Igb3

Structural Information

Molecular Formula
C62H117NO18
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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)O)O)O)O)[C@@H](/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)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)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+/t45-,46+,47+,48+,49+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
InChIKey
JMENXJYBCQFIRK-KRJDXUSZSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-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
1
Annotation Hits

30
References

268
Patents

1163.827 Da
Monoisotopic Mass

12.9
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

patents stripe