CID 510170

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

Structural Information

Molecular Formula
C46H80N6O13
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)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C46H80N6O13/c1-5-7-9-11-13-15-17-19-21-23-26-48-42(59)34-31(62-33(54)24-22-20-18-16-14-12-10-8-6-2)29-50(3)35(43(60)51(34)4)40(65-45-39(58)36(55)30(28-47)63-45)41-37(56)38(57)44(64-41)52-27-25-32(53)49-46(52)61/h25,27,30-31,34-41,44-45,55-58H,5-24,26,28-29,47H2,1-4H3,(H,48,59)(H,49,53,61)/t30-,31+,34?,35?,36-,37+,38-,39-,40-,41?,44?,45?/m1/s1
InChIKey
ASNOMKMDNPDQRE-HTUUVWEESA-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-(dodecylcarbamoyl)-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

924.5783 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.58558 286.8
[M+Na]+ 947.56752 281.5
[M-H]- 923.57102 277.3
[M+NH4]+ 942.61212 282.3
[M+K]+ 963.54146 269.9
[M+H-H2O]+ 907.57556 267.7
[M+HCOO]- 969.57650 282.9
[M+CH3COO]- 983.59215 285.6
[M+Na-2H]- 945.55297 295.3
[M]+ 924.57775 289.7
[M]- 924.57885 289.7
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.