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]+ 401.26863 197.5
[M+Na]+ 423.25057 203.8
[M-H]- 399.25407 202.8
[M+NH4]+ 418.29517 214.3
[M+K]+ 439.22451 200.1
[M+H-H2O]+ 383.25861 189.9
[M+HCOO]- 445.25955 203.9
[M+CH3COO]- 459.27520 223.7
[M+Na-2H]- 421.23602 197.9
[M]+ 400.26080 194.0
[M]- 400.26190 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.