CID 54711574

Schembl7400073

Structural Information

Molecular Formula
C27H31N3O5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=NC=CN6)O
InChI
InChI=1S/C27H31N3O5S/c31-22-15-23(20(12-16-4-5-16)13-17-6-7-17)35-26(32)25(22)24(18-8-9-18)19-2-1-3-21(14-19)30-36(33,34)27-28-10-11-29-27/h1-3,10-11,14-18,20,24,30-31H,4-9,12-13H2,(H,28,29)
InChIKey
NURFUQWJTPTBKU-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-imidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

509.19846 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.20574 199.7
[M+Na]+ 532.18768 200.2
[M-H]- 508.19118 208.0
[M+NH4]+ 527.23228 190.1
[M+K]+ 548.16162 198.0
[M+H-H2O]+ 492.19572 196.3
[M+HCOO]- 554.19666 206.7
[M+CH3COO]- 568.21231 201.3
[M+Na-2H]- 530.17313 195.0
[M]+ 509.19791 204.5
[M]- 509.19901 204.5
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.