CID 6453049

54661-52-8

Structural Information

Molecular Formula
C26H34O2S
SMILES
CC1(CC(C2=CC(=C(C=C21)O)SC3=C(C=C4C(=C3)C(CC4(C)C)(C)C)O)(C)C)C
InChI
InChI=1S/C26H34O2S/c1-23(2)13-25(5,6)17-11-21(19(27)9-15(17)23)29-22-12-18-16(10-20(22)28)24(3,4)14-26(18,7)8/h9-12,27-28H,13-14H2,1-8H3
InChIKey
IQAXMKPWRISDJK-UHFFFAOYSA-N
Compound name
6-[(6-hydroxy-1,1,3,3-tetramethyl-2H-inden-5-yl)sulfanyl]-1,1,3,3-tetramethyl-2H-inden-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

410.22797 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23525 190.8
[M+Na]+ 433.21719 203.1
[M-H]- 409.22069 198.0
[M+NH4]+ 428.26179 215.9
[M+K]+ 449.19113 196.1
[M+H-H2O]+ 393.22523 188.1
[M+HCOO]- 455.22617 201.8
[M+CH3COO]- 469.24182 202.2
[M+Na-2H]- 431.20264 190.6
[M]+ 410.22742 197.9
[M]- 410.22852 197.9
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

patents stripe