CID 132573956

[(2r,3s,4s,5r,6r)-6-[(2s,3s,4r)-3,4-dihydroxy-2-[[(2r)-2-hydroxydocosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(methylamino)ethyl hydrogen phosphate

Structural Information

Molecular Formula
C48H97N2O13P
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)OCCNC)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C48H97N2O13P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-41(52)47(57)50-39(43(53)40(51)32-29-26-23-21-20-22-25-28-31-38(2)3)36-60-48-46(56)45(55)44(54)42(63-48)37-62-64(58,59)61-35-34-49-4/h38-46,48-49,51-56H,5-37H2,1-4H3,(H,50,57)(H,58,59)/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
InChIKey
DZLAOCGIYCMLMV-JWCXELGHSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(methylamino)ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.67285 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.68013 312.1
[M+Na]+ 963.66207 308.9
[M-H]- 939.66557 309.2
[M+NH4]+ 958.70667 312.1
[M+K]+ 979.63601 314.5
[M+H-H2O]+ 923.67011 298.9
[M+HCOO]- 985.67105 298.0
[M+CH3COO]- 999.68670 319.7
[M+Na-2H]- 961.64752 284.4
[M]+ 940.67230 307.3
[M]- 940.67340 307.3
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.