CID 54688935

Bdbm1443

Structural Information

Molecular Formula
C27H28FNO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5F)O
InChI
InChI=1S/C27H28FNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
InChIKey
MBBXMXNWNNAESD-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

497.16724 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.17452 169.6
[M+Na]+ 520.15646 173.8
[M-H]- 496.15996 174.4
[M+NH4]+ 515.20106 170.5
[M+K]+ 536.13040 172.7
[M+H-H2O]+ 480.16450 164.7
[M+HCOO]- 542.16544 174.4
[M+CH3COO]- 556.18109 172.5
[M+Na-2H]- 518.14191 169.0
[M]+ 497.16669 170.5
[M]- 497.16779 170.5
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.