CID 53480668

1,2-dioctadecanoyl-3-(galactosyl-b-1-6-galactosyl-b-1)-glycerol

Structural Information

Molecular Formula
C51H96O15
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](C(O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1
InChIKey
LDQFLSUQYHBXSX-HPPMYKKZSA-N
Compound name
[(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

948.6749 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.68218 319.6
[M+Na]+ 971.66412 315.8
[M-H]- 947.66762 312.2
[M+NH4]+ 966.70872 318.7
[M+K]+ 987.63806 320.6
[M+H-H2O]+ 931.67216 318.4
[M+HCOO]- 993.67310 325.0
[M+CH3COO]- 1007.6888 315.9
[M+Na-2H]- 969.64957 328.2
[M]+ 948.67435 318.4
[M]- 948.67545 318.4
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

patents stripe