CID 510179

(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-hexadecyl-2-[(hexadecylamino)-n-methylcarbonylamino]-3-hydroxybutanamide

Structural Information

Molecular Formula
C56H104N8O13
SMILES
CCCCCCCCCCCCCCCCNC(=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)N(C)C(=O)NCCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H104N8O13/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-59-52(72)43(63(5)55(73)60-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40(65)39-62(4)44(51(71)58-3)49(77-54-48(70)45(67)41(38-57)75-54)50-46(68)47(69)53(76-50)64-37-34-42(66)61-56(64)74/h34,37,40-41,43-50,53-54,65,67-70H,6-33,35-36,38-39,57H2,1-5H3,(H,58,71)(H,59,72)(H,60,73)(H,61,66,74)/t40-,41+,43?,44-,45+,46-,47+,48+,49+,50?,53?,54?/m0/s1
InChIKey
VBWKBZGZZVIYRP-WITZLLLPSA-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-hexadecyl-2-[hexadecylcarbamoyl(methyl)amino]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1096.7723 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.7796 344.0
[M+Na]+ 1119.7615 341.2
[M-H]- 1095.7650 344.1
[M+NH4]+ 1114.8061 344.3
[M+K]+ 1135.7355 342.6
[M+H-H2O]+ 1079.7696 325.5
[M+HCOO]- 1141.7705 343.1
[M+CH3COO]- 1155.7862 344.2
[M+Na-2H]- 1117.7470 371.1
[M]+ 1096.7718 365.3
[M]- 1096.7728 365.3
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.