CID 463513

173106-39-3

Structural Information

Molecular Formula
C47H72FNO4S
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CSC6=CC=C(C=C6)F)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C47H72FNO4S/c1-32(31-54-34-18-16-33(48)17-19-34)35-22-27-47(42(53)49-30-14-12-10-8-7-9-11-13-15-40(51)52)29-28-45(5)36(41(35)47)20-21-38-44(4)25-24-39(50)43(2,3)37(44)23-26-46(38,45)6/h16-19,35-39,41,50H,1,7-15,20-31H2,2-6H3,(H,49,53)(H,51,52)/t35-,36+,37-,38+,39-,41+,44-,45+,46+,47-/m0/s1
InChIKey
LGPNVOCPRCYNSW-QRXCWXLESA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-(4-fluorophenyl)sulfanylprop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.5166 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.52388 274.2
[M+Na]+ 788.50582 270.0
[M-H]- 764.50932 270.9
[M+NH4]+ 783.55042 282.6
[M+K]+ 804.47976 262.9
[M+H-H2O]+ 748.51386 264.9
[M+HCOO]- 810.51480 261.7
[M+CH3COO]- 824.53045 290.5
[M+Na-2H]- 786.49127 266.6
[M]+ 765.51605 270.1
[M]- 765.51715 270.1
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.