CID 162676177

Chembl4798958

Structural Information

Molecular Formula
C42H61FN6O7
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)O
InChI
InChI=1S/C42H61FN6O7/c1-22(2)25-10-14-41(35(53)54)16-15-39(6)26(30(25)41)8-9-28-38(5)19-23(32(51)37(3,4)27(38)11-13-40(28,39)7)18-24-20-49(47-46-24)42(21-50)33(52)31(43)34(56-42)48-17-12-29(44)45-36(48)55/h12,17,20,23,25-28,30-34,50-52H,1,8-11,13-16,18-19,21H2,2-7H3,(H,53,54)(H2,44,45,55)/t23-,25+,26-,27+,28-,30-,31+,32+,33+,34-,38+,39-,40-,41+,42-/m1/s1
InChIKey
LJTKUEFYSNUKDT-JZDVXSFPSA-N
Compound name
(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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.45856 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.46584 261.5
[M+Na]+ 803.44778 267.1
[M-H]- 779.45128 256.1
[M+NH4]+ 798.49238 262.0
[M+K]+ 819.42172 258.9
[M+H-H2O]+ 763.45582 245.9
[M+HCOO]- 825.45676 263.2
[M+CH3COO]- 839.47241 266.4
[M+Na-2H]- 801.43323 265.0
[M]+ 780.45801 271.9
[M]- 780.45911 271.9
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.