CID 452301

Gla-92

Structural Information

Molecular Formula
C49H94NO13P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)O)NC(=O)C[C@@H](CCCCCCCCCCC)O
InChI
InChI=1S/C49H94NO13P/c1-4-7-10-13-16-19-20-21-24-27-30-33-36-44(54)60-41(35-32-29-26-23-18-15-12-9-6-3)38-45(55)62-48-46(49(56)61-42(39-51)47(48)63-64(57,58)59)50-43(53)37-40(52)34-31-28-25-22-17-14-11-8-5-2/h40-42,46-49,51-52,56H,4-39H2,1-3H3,(H,50,53)(H2,57,58,59)/t40-,41-,42-,46-,47-,48-,49-/m1/s1
InChIKey
PWSNRBFUCXJKEV-FOODAVFPSA-N
Compound name
[(3R)-1-[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

935.6463 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.65358 315.4
[M+Na]+ 958.63552 313.8
[M-H]- 934.63902 311.6
[M+NH4]+ 953.68012 320.1
[M+K]+ 974.60946 319.1
[M+H-H2O]+ 918.64356 304.9
[M+HCOO]- 980.64450 310.5
[M+CH3COO]- 994.66015 317.4
[M+Na-2H]- 956.62097 288.8
[M]+ 935.64575 314.3
[M]- 935.64685 314.3
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.