CID 54682312

Schembl8011494

Structural Information

Molecular Formula
C33H40N2O4S
SMILES
CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)CCC4=CC=C(C=C4)N)O
InChI
InChI=1S/C33H40N2O4S/c1-21-17-29(27(32(2,3)4)18-24(21)20-36)40-30-28(37)19-33(39-31(30)38,15-13-22-5-9-25(34)10-6-22)16-14-23-7-11-26(35)12-8-23/h5-12,17-18,36-37H,13-16,19-20,34-35H2,1-4H3
InChIKey
LWPMFQICSZAPQU-UHFFFAOYSA-N
Compound name
2,2-bis[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

560.2709 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.27818 241.1
[M+Na]+ 583.26012 245.1
[M-H]- 559.26362 249.7
[M+NH4]+ 578.30472 244.2
[M+K]+ 599.23406 239.0
[M+H-H2O]+ 543.26816 230.4
[M+HCOO]- 605.26910 249.7
[M+CH3COO]- 619.28475 256.5
[M+Na-2H]- 581.24557 237.4
[M]+ 560.27035 242.4
[M]- 560.27145 242.4
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.