CID 44205184

Schembl30570436

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

5
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

patents stripe