CID 447899

Digalactosyl diacyl glycerol (dgdg)

Structural Information

Molecular Formula
C51H96O15
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](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-PPGOATTLSA-N
Compound name
[(2S)-2-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.