CID 20057289

Neu5ac-alpha2->3gal-beta1->4glc-beta1->1'cer(d18:1/24:1

Structural Information

Molecular Formula
C65H118N2O21
SMILES
CCCCCCCCCCCCC/C=C\[C@H]([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@@]3(C[C@@H]([C@H]([C@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCC)O
InChI
InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h19-20,36,38,46-51,53-63,68-70,72-74,76-80H,4-18,21-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b20-19-,38-36-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60-,61-,62+,63-,65-/m0/s1
InChIKey
BGMMKNTYKZAIDF-DJCHRBTISA-N
Compound name
(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(Z,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-14-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1262.8228 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.8301 358.9
[M+Na]+ 1285.8120 360.0
[M+NH4]+ 1280.8566 360.9
[M+K]+ 1301.7860 356.9
[M-H]- 1261.8155 355.6
[M+Na-2H]- 1283.7975 380.5
[M]+ 1262.8223 360.4
[M]- 1262.8233 360.4
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.