CID 510174

(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-(methoxycarbonyl)-1,4-dimethyl-2-oxo-1,4-diazaperhydroepin-6-yl dodecanoate

Structural Information

Molecular Formula
C35H57N5O14
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CN(C(C(=O)N(C1C(=O)OC)C)[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
InChI
InChI=1S/C35H57N5O14/c1-5-6-7-8-9-10-11-12-13-14-22(42)51-20-18-38(2)24(31(47)39(3)23(20)33(48)50-4)29(54-34-28(46)25(43)19(17-36)52-34)30-26(44)27(45)32(53-30)40-16-15-21(41)37-35(40)49/h15-16,19-20,23-30,32,34,43-46H,5-14,17-18,36H2,1-4H3,(H,37,41,49)/t19-,20+,23?,24?,25-,26+,27-,28-,29-,30?,32?,34?/m1/s1
InChIKey
MOZCSLORFHXIGN-USVKGARMSA-N
Compound name
methyl (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-dodecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3902 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.39748 254.1
[M+Na]+ 794.37942 248.7
[M-H]- 770.38292 244.5
[M+NH4]+ 789.42402 249.6
[M+K]+ 810.35336 237.3
[M+H-H2O]+ 754.38746 236.1
[M+HCOO]- 816.38840 251.0
[M+CH3COO]- 830.40405 254.5
[M+Na-2H]- 792.36487 259.7
[M]+ 771.38965 254.7
[M]- 771.39075 254.7
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.