CID 54688472

263842-85-9

Structural Information

Molecular Formula
C31H36O7S3
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CS2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C31H36O7S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,32-33H,13-14,18H2,1-6H3
InChIKey
FEMYACDEOODXJH-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] thiophene-2-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.1623 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.16958 239.8
[M+Na]+ 639.15152 243.5
[M-H]- 615.15502 247.7
[M+NH4]+ 634.19612 243.3
[M+K]+ 655.12546 238.4
[M+H-H2O]+ 599.15956 233.7
[M+HCOO]- 661.16050 238.4
[M+CH3COO]- 675.17615 252.3
[M+Na-2H]- 637.13697 239.9
[M]+ 616.16175 246.3
[M]- 616.16285 246.3
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.