CID 510172

(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 dodecanoate

Structural Information

Molecular Formula
C50H88N6O13
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)CCCCCCCCCCC
InChI
InChI=1S/C50H88N6O13/c1-5-7-9-11-13-15-16-17-18-19-21-23-25-27-30-52-46(63)38-35(66-37(58)28-26-24-22-20-14-12-10-8-6-2)33-54(3)39(47(64)55(38)4)44(69-49-43(62)40(59)34(32-51)67-49)45-41(60)42(61)48(68-45)56-31-29-36(57)53-50(56)65/h29,31,34-35,38-45,48-49,59-62H,5-28,30,32-33,51H2,1-4H3,(H,52,63)(H,53,57,65)/t34-,35+,38?,39?,40-,41+,42-,43-,44-,45?,48?,49?/m1/s1
InChIKey
XYKLARIYNMEYQS-SBLWMRAZSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.6409 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.64818 297.3
[M+Na]+ 1003.6301 292.0
[M-H]- 979.63362 287.8
[M+NH4]+ 998.67472 292.8
[M+K]+ 1019.6041 279.9
[M+H-H2O]+ 963.63816 277.9
[M+HCOO]- 1025.6391 293.1
[M+CH3COO]- 1039.6548 295.6
[M+Na-2H]- 1001.6156 306.2
[M]+ 980.64035 300.3
[M]- 980.64145 300.3
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.