CID 16048612

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

Structural Information

Molecular Formula
C43H77N3O20P2
SMILES
CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=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)CC(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-LNGUGUEYSA-N
Compound name
[(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-(3-hydroxytetradecanoylamino)oxan-4-yl] 3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
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 304.0
[M+Na]+ 1040.4468 307.8
[M+NH4]+ 1035.4914 306.0
[M+K]+ 1056.4208 305.0
[M-H]- 1016.4503 300.5
[M+Na-2H]- 1038.4323 314.8
[M]+ 1017.4571 304.9
[M]- 1017.4581 304.9
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.