CID 162669569

Chembl4789630

Structural Information

Molecular Formula
C43H63FN6O7
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)CC6=CN(N=N6)[C@]7([C@H]([C@@H]([C@@H](O7)N8C=CC(=NC8=O)N)F)O)CO)C)C)C(=O)OC
InChI
InChI=1S/C43H63FN6O7/c1-23(2)26-11-15-42(36(54)56-8)17-16-40(6)27(31(26)42)9-10-29-39(5)20-24(33(52)38(3,4)28(39)12-14-41(29,40)7)19-25-21-50(48-47-25)43(22-51)34(53)32(44)35(57-43)49-18-13-30(45)46-37(49)55/h13,18,21,24,26-29,31-35,51-53H,1,9-12,14-17,19-20,22H2,2-8H3,(H2,45,46,55)/t24-,26+,27-,28+,29-,31-,32+,33+,34+,35-,39+,40-,41-,42+,43-/m1/s1
InChIKey
XASNFZCBSMQZLR-WALJNYEDSA-N
Compound name
methyl (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-10-[[1-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.47424 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.48152 263.4
[M+Na]+ 817.46346 269.2
[M-H]- 793.46696 258.3
[M+NH4]+ 812.50806 264.0
[M+K]+ 833.43740 260.1
[M+H-H2O]+ 777.47150 247.9
[M+HCOO]- 839.47244 265.2
[M+CH3COO]- 853.48809 268.3
[M+Na-2H]- 815.44891 267.0
[M]+ 794.47369 273.9
[M]- 794.47479 273.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.