CID 510164

(3s)-4-({(1s,2s)-2-[(4s,3r,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yloxy]-2-[(3s,4r)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))-3,4-dihydroxyoxolan-2-yl]-1-(n-methylcarbamoyl)ethyl}methylamino)-n-dodecyl-3-hydroxy-2-(methylamino)butanamide

Structural Information

Molecular Formula
C35H63N7O12
SMILES
CCCCCCCCCCCCNC(=O)C([C@H](CN(C)[C@@H]([C@H](C1[C@H]([C@H](C(O1)N2C=CC(=O)NC2=O)O)O)OC3[C@@H]([C@@H]([C@H](O3)CN)O)O)C(=O)NC)O)NC
InChI
InChI=1S/C35H63N7O12/c1-5-6-7-8-9-10-11-12-13-14-16-39-31(49)23(37-2)20(43)19-41(4)24(32(50)38-3)29(54-34-28(48)25(45)21(18-36)52-34)30-26(46)27(47)33(53-30)42-17-15-22(44)40-35(42)51/h15,17,20-21,23-30,33-34,37,43,45-48H,5-14,16,18-19,36H2,1-4H3,(H,38,50)(H,39,49)(H,40,44,51)/t20-,21+,23?,24-,25+,26-,27+,28+,29+,30?,33?,34?/m0/s1
InChIKey
LPHWLPULOZAZQI-GZZASCIQSA-N
Compound name
(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(methylamino)-3-oxopropan-2-yl]-methylamino]-N-dodecyl-3-hydroxy-2-(methylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.4535 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.46078 279.6
[M+Na]+ 796.44272 278.0
[M-H]- 772.44622 277.8
[M+NH4]+ 791.48732 280.2
[M+K]+ 812.41666 282.3
[M+H-H2O]+ 756.45076 263.5
[M+HCOO]- 818.45170 280.6
[M+CH3COO]- 832.46735 283.3
[M+Na-2H]- 794.42817 302.3
[M]+ 773.45295 298.6
[M]- 773.45405 298.6
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.