CID 165368717

A lipid ivb

Structural Information

Molecular Formula
C25H42N2O24P2
SMILES
C(CO)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)CCOC=O)OC(=O)CCO)O)CO)OP(=O)(O)O)OC(=O)CCO
InChI
InChI=1S/C25H42N2O24P2/c28-5-1-14(33)26-19-23(49-17(36)3-7-30)21(50-52(38,39)40)12(9-31)46-24(19)45-10-13-20(37)22(48-16(35)2-6-29)18(25(47-13)51-53(41,42)43)27-15(34)4-8-44-11-32/h11-13,18-25,28-31,37H,1-10H2,(H,26,33)(H,27,34)(H2,38,39,40)(H2,41,42,43)/t12-,13-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
InChIKey
RRVXBMSZGMWZMV-LQNQATCBSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.1603 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.16758 251.2
[M+Na]+ 839.14952 247.3
[M-H]- 815.15302 251.7
[M+NH4]+ 834.19412 250.1
[M+K]+ 855.12346 245.3
[M+H-H2O]+ 799.15756 240.8
[M+HCOO]- 861.15850 251.8
[M+CH3COO]- 875.17415 255.5
[M+Na-2H]- 837.13497 275.0
[M]+ 816.15975 241.3
[M]- 816.16085 241.3
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.