CID 131751019

5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

Structural Information

Molecular Formula
C22H32O5
SMILES
CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(C(=CC4=O)CO)O)C
InChI
InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3
InChIKey
ZJIGIRXWBMNWPJ-UHFFFAOYSA-N
Compound name
5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 187.9
[M+Na]+ 399.21420 196.1
[M-H]- 375.21770 192.8
[M+NH4]+ 394.25880 200.4
[M+K]+ 415.18814 193.4
[M+H-H2O]+ 359.22224 183.9
[M+HCOO]- 421.22318 193.1
[M+CH3COO]- 435.23883 218.2
[M+Na-2H]- 397.19965 189.3
[M]+ 376.22443 188.7
[M]- 376.22553 188.7
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.