CID 510167

((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-pentadecylcarboxamide

Structural Information

Molecular Formula
C37H64N6O12
SMILES
CCCCCCCCCCCCCCCNC(=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/C37H64N6O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-39-33(50)25-22(44)21-41(2)26(34(51)42(25)3)31(55-36-30(49)27(46)23(20-38)53-36)32-28(47)29(48)35(54-32)43-19-17-24(45)40-37(43)52/h17,19,22-23,25-32,35-36,44,46-49H,4-16,18,20-21,38H2,1-3H3,(H,39,50)(H,40,45,52)/t22-,23+,25?,26?,27+,28-,29+,30+,31+,32?,35?,36?/m0/s1
InChIKey
WYJNNYALQZMAEX-QRLIMIAOSA-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]-6-hydroxy-1,4-dimethyl-3-oxo-N-pentadecyl-1,4-diazepane-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.45825 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46553 262.1
[M+Na]+ 807.44747 257.0
[M-H]- 783.45097 251.2
[M+NH4]+ 802.49207 257.5
[M+K]+ 823.42141 247.4
[M+H-H2O]+ 767.45551 243.6
[M+HCOO]- 829.45645 258.6
[M+CH3COO]- 843.47210 261.9
[M+Na-2H]- 805.43292 269.3
[M]+ 784.45770 263.3
[M]- 784.45880 263.3
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.