CID 25201749

Udp-3-o-(beta-hydroxymyristoyl)-d-glucosamine

Structural Information

Molecular Formula
C29H51N3O18P2
SMILES
CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O
InChI
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKey
ZFPNNOXCEDQJQS-SSVOXRMNSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-amino-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)oxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

22
Patents

791.2643 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.27158 257.1
[M+Na]+ 814.25352 257.9
[M-H]- 790.25702 254.6
[M+NH4]+ 809.29812 256.5
[M+K]+ 830.22746 254.0
[M+H-H2O]+ 774.26156 244.4
[M+HCOO]- 836.26250 258.0
[M+CH3COO]- 850.27815 261.6
[M+Na-2H]- 812.23897 268.6
[M]+ 791.26375 251.4
[M]- 791.26485 251.4
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