CID 3010638

Chembl185358

Structural Information

Molecular Formula
C28H32O5S2
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@H](C3(C4=CC=CC5=C4C2=CC=C5)SCCCS3)CO)CO
InChI
InChI=1S/C28H32O5S2/c1-31-23-13-18(14-24(32-2)27(23)33-3)25-19-9-4-7-17-8-5-10-21(26(17)19)28(34-11-6-12-35-28)22(16-30)20(25)15-29/h4-5,7-10,13-14,20,22,25,29-30H,6,11-12,15-16H2,1-3H3/t20-,22+,25+/m0/s1
InChIKey
JQFZDIOJOBINQB-NIRIFSCTSA-N
Compound name
[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.1691 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.17638 221.5
[M+Na]+ 535.15832 223.8
[M-H]- 511.16182 226.7
[M+NH4]+ 530.20292 230.6
[M+K]+ 551.13226 223.0
[M+H-H2O]+ 495.16636 215.0
[M+HCOO]- 557.16730 222.5
[M+CH3COO]- 571.18295 226.0
[M+Na-2H]- 533.14377 221.3
[M]+ 512.16855 222.4
[M]- 512.16965 222.4
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.