CID 510166

((6s)-2-{(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}-6-hydroxy-1,4-dimethyl-3-oxo(1,4-diazaperhydroepin-5-yl))-n-dodecylcarboxamide

Structural Information

Molecular Formula
C34H58N6O12
SMILES
CCCCCCCCCCCCNC(=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)O
InChI
InChI=1S/C34H58N6O12/c1-4-5-6-7-8-9-10-11-12-13-15-36-30(47)22-19(41)18-38(2)23(31(48)39(22)3)28(52-33-27(46)24(43)20(17-35)50-33)29-25(44)26(45)32(51-29)40-16-14-21(42)37-34(40)49/h14,16,19-20,22-29,32-33,41,43-46H,4-13,15,17-18,35H2,1-3H3,(H,36,47)(H,37,42,49)/t19-,20+,22?,23?,24+,25-,26+,27+,28+,29?,32?,33?/m0/s1
InChIKey
JJEJLZSQWOVQLQ-AQFKQONDSA-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]-N-dodecyl-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.41125 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.41853 253.9
[M+Na]+ 765.40047 248.8
[M-H]- 741.40397 243.1
[M+NH4]+ 760.44507 249.4
[M+K]+ 781.37441 239.6
[M+H-H2O]+ 725.40851 235.7
[M+HCOO]- 787.40945 250.7
[M+CH3COO]- 801.42510 254.1
[M+Na-2H]- 763.38592 260.9
[M]+ 742.41070 255.1
[M]- 742.41180 255.1
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.