CID 463510

150840-83-8

Structural Information

Molecular Formula
C43H73NO5S
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CCC4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CSCCO)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C43H73NO5S/c1-30(29-50-28-27-45)31-18-23-43(38(49)44-26-14-12-10-8-7-9-11-13-15-36(47)48)25-24-41(5)32(37(31)43)16-17-34-40(4)21-20-35(46)39(2,3)33(40)19-22-42(34,41)6/h31-35,37,45-46H,1,7-29H2,2-6H3,(H,44,49)(H,47,48)/t31-,32+,33-,34?,35-,37+,40-,41+,42+,43-/m0/s1
InChIKey
UVSAVYCJNRMRFC-BOWRCTOHSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-[3-(2-hydroxyethylsulfanyl)prop-1-en-2-yl]-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

1
Patents

715.52094 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.52822 262.8
[M+Na]+ 738.51016 257.5
[M-H]- 714.51366 256.3
[M+NH4]+ 733.55476 273.0
[M+K]+ 754.48410 251.3
[M+H-H2O]+ 698.51820 258.2
[M+HCOO]- 760.51914 249.9
[M+CH3COO]- 774.53479 280.5
[M+Na-2H]- 736.49561 257.2
[M]+ 715.52039 260.6
[M]- 715.52149 260.6
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

patents stripe