CID 44205184

Bc-3205

Structural Information

Molecular Formula
C32H52N2O5S
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCCN(C4)C(=O)[C@@H](C(C)C)N)C
InChI
InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3/t20-,21+,22?,24-,26-,27+,28+,30-,31+,32+/m1/s1
InChIKey
AFYOQRIZFPJUAR-UBTCORFISA-N
Compound name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

576.3597 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.36698 229.8
[M+Na]+ 599.34892 230.6
[M-H]- 575.35242 230.0
[M+NH4]+ 594.39352 234.1
[M+K]+ 615.32286 229.4
[M+H-H2O]+ 559.35696 225.7
[M+HCOO]- 621.35790 226.7
[M+CH3COO]- 635.37355 255.2
[M+Na-2H]- 597.33437 219.4
[M]+ 576.35915 227.2
[M]- 576.36025 227.2
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.