CID 54685801

Bdbm1483

Structural Information

Molecular Formula
C29H27F6NO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC(=C(C=C5)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C29H27F6NO5S/c30-28(31,32)21-13-12-19(15-22(21)29(33,34)35)42(39,40)36-18-7-5-6-17(14-18)24(16-10-11-16)25-26(37)20-8-3-1-2-4-9-23(20)41-27(25)38/h5-7,12-16,24,36-37H,1-4,8-11H2
InChIKey
YSZZKNFONCLEID-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-bis(trifluoromethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.1514 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.15868 178.7
[M+Na]+ 638.14062 182.9
[M-H]- 614.14412 180.6
[M+NH4]+ 633.18522 177.6
[M+K]+ 654.11456 181.3
[M+H-H2O]+ 598.14866 172.1
[M+HCOO]- 660.14960 179.6
[M+CH3COO]- 674.16525 254.3
[M+Na-2H]- 636.12607 177.5
[M]+ 615.15085 177.3
[M]- 615.15195 177.3
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.