CID 480095

(3ar,4s,6s,6ar)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-3,3a,5,6a-tetrahydro-1h-cyclopenta[c]furan-5-ol

Structural Information

Molecular Formula
C39H44O2
SMILES
C1[C@@H]2[C@@H](CO1)[C@](C([C@@]2(CCCC3=CC=CC=C3)CC4=CC=CC=C4)O)(CCCC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C39H44O2/c40-37-38(27-33-19-9-3-10-20-33,25-13-23-31-15-5-1-6-16-31)35-29-41-30-36(35)39(37,28-34-21-11-4-12-22-34)26-14-24-32-17-7-2-8-18-32/h1-12,15-22,35-37,40H,13-14,23-30H2/t35-,36-,38+,39+/m1/s1
InChIKey
PKTAOQMQJHMUIO-DDLQZHSQSA-N
Compound name
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-3,3a,5,6a-tetrahydro-1H-cyclopenta[c]furan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.3341 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.34138 241.0
[M+Na]+ 567.32332 243.0
[M-H]- 543.32682 254.5
[M+NH4]+ 562.36792 250.5
[M+K]+ 583.29726 234.7
[M+H-H2O]+ 527.33136 228.6
[M+HCOO]- 589.33230 255.2
[M+CH3COO]- 603.34795 246.2
[M+Na-2H]- 565.30877 235.4
[M]+ 544.33355 239.2
[M]- 544.33465 239.2
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.