CID 25203769

Udp-2,3-bis(3-hydroxytetradecanoyl)glucosamine

Structural Information

Molecular Formula
C43H77N3O20P2
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
InChI
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKey
KOJCFMYSTWNMQW-RUAJDYCTSA-N
Compound name
[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

1017.4576 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.4649 301.1
[M+Na]+ 1040.4468 300.8
[M-H]- 1016.4503 300.8
[M+NH4]+ 1035.4914 300.4
[M+K]+ 1056.4208 294.7
[M+H-H2O]+ 1000.4549 286.9
[M+HCOO]- 1062.4558 300.9
[M+CH3COO]- 1076.4715 303.4
[M+Na-2H]- 1038.4323 315.8
[M]+ 1017.4571 297.2
[M]- 1017.4581 297.2
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