CID 139038010

Chembl5196296

Structural Information

Molecular Formula
C25H36O4
SMILES
CC1=C[C@@H]2[C@H](CC1=O)C(=C[C@@H](O2)[C@@H]3[C@]4(CCCC([C@@H]4C=C[C@@]3(C)O)(C)C)C)CO
InChI
InChI=1S/C25H36O4/c1-15-11-19-17(13-18(15)27)16(14-26)12-20(29-19)22-24(4)9-6-8-23(2,3)21(24)7-10-25(22,5)28/h7,10-12,17,19-22,26,28H,6,8-9,13-14H2,1-5H3/t17-,19-,20-,21+,22-,24+,25-/m1/s1
InChIKey
VENKQMKXNARDLP-PKYHREBGSA-N
Compound name
(2R,4aR,8aR)-2-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.26135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.268626 197.5
[M+Na]+ 423.250568 203.8
[M-H]- 399.254074 202.8
[M+NH4]+ 418.295173 214.3
[M+K]+ 439.224508 200.1
[M+H-H2O]+ 383.258610 189.9
[M+HCOO]- 445.259551 203.9
[M+CH3COO]- 459.275201 223.7
[M+Na-2H]- 421.236016 197.9
[M]+ 400.26080142 194.0
[M]- 400.26189858 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.