CID 176514960

(2r,4ar,8ar)-2-[(1s,2r,4as,8as)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl]-7-methyl-4-methylene-3,4a,5,8a-tetrahydro-2h-chromen-6-one

Structural Information

Molecular Formula
C25H36O3
SMILES
CC1=C[C@@H]2[C@H](CC1=O)C(=C)C[C@@H](O2)[C@@H]3[C@]4(CCCC([C@@H]4C=C[C@@]3(C)O)(C)C)C
InChI
InChI=1S/C25H36O3/c1-15-12-20(28-19-13-16(2)18(26)14-17(15)19)22-24(5)10-7-9-23(3,4)21(24)8-11-25(22,6)27/h8,11,13,17,19-22,27H,1,7,9-10,12,14H2,2-6H3/t17-,19-,20-,21+,22-,24+,25-/m1/s1
InChIKey
KRXLHXVWKWWHEL-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]-7-methyl-4-methylidene-3,4a,5,8a-tetrahydro-2H-chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.26645 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.27373 192.9
[M+Na]+ 407.25567 199.0
[M-H]- 383.25917 199.1
[M+NH4]+ 402.30027 210.9
[M+K]+ 423.22961 194.8
[M+H-H2O]+ 367.26371 185.1
[M+HCOO]- 429.26465 199.3
[M+CH3COO]- 443.28030 223.3
[M+Na-2H]- 405.24112 192.4
[M]+ 384.26590 187.3
[M]- 384.26700 187.3
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.