CID 510178

(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-2-[(dodecylamino)-n-methylcarbonylamino]-3-hydroxybutanamide

Structural Information

Molecular Formula
C48H88N8O13
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)N(C)C(=O)NCCCCCCCCCCCC
InChI
InChI=1S/C48H88N8O13/c1-6-8-10-12-14-16-18-20-22-24-27-51-44(64)35(55(5)47(65)52-28-25-23-21-19-17-15-13-11-9-7-2)32(57)31-54(4)36(43(63)50-3)41(69-46-40(62)37(59)33(30-49)67-46)42-38(60)39(61)45(68-42)56-29-26-34(58)53-48(56)66/h26,29,32-33,35-42,45-46,57,59-62H,6-25,27-28,30-31,49H2,1-5H3,(H,50,63)(H,51,64)(H,52,65)(H,53,58,66)/t32-,33+,35?,36-,37+,38-,39+,40+,41+,42?,45?,46?/m0/s1
InChIKey
IKZQLRPTUPOHFB-PACMMWIUSA-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-2-[dodecylcarbamoyl(methyl)amino]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.6471 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.65438 322.5
[M+Na]+ 1007.6363 319.6
[M-H]- 983.63982 322.5
[M+NH4]+ 1002.6809 322.9
[M+K]+ 1023.6103 322.2
[M+H-H2O]+ 967.64436 304.6
[M+HCOO]- 1029.6453 322.2
[M+CH3COO]- 1043.6610 323.8
[M+Na-2H]- 1005.6218 349.0
[M]+ 984.64655 344.2
[M]- 984.64765 344.2
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.