CID 102002354

Kt-95

Structural Information

Molecular Formula
C24H25NO5S
SMILES
CC(=O)OC1=C2C3=C(C=C1)C(=O)[C@@H]4[C@H]5[C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](C=C5)SC(=O)C
InChI
InChI=1S/C24H25NO5S/c1-12(26)29-17-7-5-15-19-22(17)30-23-18(31-13(2)27)8-6-16-20(21(15)28)25(11-14-3-4-14)10-9-24(16,19)23/h5-8,14,16,18,20,23H,3-4,9-11H2,1-2H3/t16-,18+,20-,23-,24-/m0/s1
InChIKey
JALSXEHOWOEHCB-SDAQKBEVSA-N
Compound name
[(4S,4aR,7R,7aR,12bS)-7-acetylsulfanyl-3-(cyclopropylmethyl)-13-oxo-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.14536 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15264 200.8
[M+Na]+ 462.13458 213.2
[M+NH4]+ 457.17918 211.0
[M+K]+ 478.10852 206.3
[M-H]- 438.13808 211.4
[M+Na-2H]- 460.12003 203.9
[M]+ 439.14481 207.4
[M]- 439.14591 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.