CID 3035022

Gla-60

Structural Information

Molecular Formula
C48H92NO13P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]([C@H](C=O)NC(=O)C[C@@H](CCCCCCCCCCC)O)[C@@H]([C@@H](CO)O)OP(=O)(O)O
InChI
InChI=1S/C48H92NO13P/c1-4-7-10-13-16-19-20-23-26-29-32-35-45(55)60-41(34-31-28-25-22-18-15-12-9-6-3)37-46(56)61-47(48(43(53)39-51)62-63(57,58)59)42(38-50)49-44(54)36-40(52)33-30-27-24-21-17-14-11-8-5-2/h38,40-43,47-48,51-53H,4-37,39H2,1-3H3,(H,49,54)(H2,57,58,59)/t40-,41-,42+,43-,47-,48-/m1/s1
InChIKey
OAXNNMJBIUHKBG-XCFPRLNISA-N
Compound name
[(2R,3R,4R,5R)-5,6-dihydroxy-2-[[(3R)-3-hydroxytetradecanoyl]amino]-1-oxo-4-phosphonooxyhexan-3-yl] (3R)-3-tetradecanoyloxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

21
Patents

921.6306 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.63788 313.7
[M+Na]+ 944.61982 311.8
[M-H]- 920.62332 311.9
[M+NH4]+ 939.66442 322.9
[M+K]+ 960.59376 319.6
[M+H-H2O]+ 904.62786 302.5
[M+HCOO]- 966.62880 289.9
[M+CH3COO]- 980.64445 310.6
[M+Na-2H]- 942.60527 289.0
[M]+ 921.63005 314.3
[M]- 921.63115 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

patents stripe