CID 510173

(6s)-3-{(1s)[(4s,3r,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yloxy][(3s,4r)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))-3,4-dihydroxyoxolan-2-yl]methyl}-7-(n-hexadecylcarbamoyl)-1,4-dimethyl-2-oxo-1,4-diazaperhydroepin-6-yl hexadecanoate

Structural Information

Molecular Formula
C54H96N6O13
SMILES
CCCCCCCCCCCCCCCCNC(=O)C1[C@H](CN(C(C(=O)N1C)[C@H](C2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H96N6O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-56-50(67)42-39(70-41(62)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-58(3)43(51(68)59(42)4)48(73-53-47(66)44(63)38(36-55)71-53)49-45(64)46(65)52(72-49)60-35-33-40(61)57-54(60)69/h33,35,38-39,42-49,52-53,63-66H,5-32,34,36-37,55H2,1-4H3,(H,56,67)(H,57,61,69)/t38-,39+,42?,43?,44-,45+,46-,47-,48-,49?,52?,53?/m1/s1
InChIKey
DIIJWSDEIVRQPM-VSBWKIMQSA-N
Compound name
[(6S)-2-[(R)-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-(hexadecylcarbamoyl)-1,4-dimethyl-3-oxo-1,4-diazepan-6-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.7035 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.7108 307.6
[M+Na]+ 1059.6927 302.5
[M-H]- 1035.6962 298.3
[M+NH4]+ 1054.7373 303.1
[M+K]+ 1075.6667 289.8
[M+H-H2O]+ 1019.7008 288.0
[M+HCOO]- 1081.7017 303.2
[M+CH3COO]- 1095.7174 305.4
[M+Na-2H]- 1057.6782 316.9
[M]+ 1036.7030 310.8
[M]- 1036.7040 310.8
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.