CID 162650845

Chembl4750842

Structural Information

Molecular Formula
C42H60FN5O8
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(=O)NC8=O)F)O)CO)C)C)C(=O)O
InChI
InChI=1S/C42H60FN5O8/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)18-24-20-48(46-45-24)42(21-49)33(52)31(43)34(56-42)47-17-12-29(50)44-36(47)55/h12,17,20,23,25-28,30-34,49,51-52H,1,8-11,13-16,18-19,21H2,2-7H3,(H,53,54)(H,44,50,55)/t23-,25+,26-,27+,28-,30-,31+,32+,33+,34-,38+,39-,40-,41+,42-/m1/s1
InChIKey
PREWSJCXGPEOGI-JZDVXSFPSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-10-[[1-[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-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

781.44257 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.44985 257.4
[M+Na]+ 804.43179 262.9
[M-H]- 780.43529 252.3
[M+NH4]+ 799.47639 257.8
[M+K]+ 820.40573 253.6
[M+H-H2O]+ 764.43983 242.1
[M+HCOO]- 826.44077 259.2
[M+CH3COO]- 840.45642 262.4
[M+Na-2H]- 802.41724 258.9
[M]+ 781.44202 265.6
[M]- 781.44312 265.6
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.