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 198.2
[M+Na]+ 462.13458 204.7
[M-H]- 438.13808 204.5
[M+NH4]+ 457.17918 208.0
[M+K]+ 478.10852 201.3
[M+H-H2O]+ 422.14262 191.3
[M+HCOO]- 484.14356 200.9
[M+CH3COO]- 498.15921 205.4
[M+Na-2H]- 460.12003 197.5
[M]+ 439.14481 206.2
[M]- 439.14591 206.2
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.