CID 15954243

(2s,5s,6r)-2-[(s)-[(3r,4s,5r)-5-(aminomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

Structural Information

Molecular Formula
C38H63N5O14
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CN([C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C
InChI
InChI=1S/C38H63N5O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(45)54-23-21-41(2)27(34(50)42(3)26(23)36(51)52)32(57-37-31(49)28(46)22(20-39)55-37)33-29(47)30(48)35(56-33)43-19-18-24(44)40-38(43)53/h18-19,22-23,26-33,35,37,46-49H,4-17,20-21,39H2,1-3H3,(H,51,52)(H,40,44,53)/t22-,23-,26+,27+,28-,29+,30-,31-,32+,33+,35-,37?/m1/s1
InChIKey
OEDWXPSJPLYFON-WYOZDWAISA-N
Compound name
(2S,5S,6R)-2-[(S)-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.43713 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.44441 262.1
[M+Na]+ 836.42635 256.6
[M-H]- 812.42985 252.4
[M+NH4]+ 831.47095 257.5
[M+K]+ 852.40029 245.4
[M+H-H2O]+ 796.43439 243.8
[M+HCOO]- 858.43533 258.7
[M+CH3COO]- 872.45098 262.0
[M+Na-2H]- 834.41180 268.1
[M]+ 813.43658 262.7
[M]- 813.43768 262.7
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.