CID 131751711

Sterebin c

Structural Information

Molecular Formula
C20H32O5
SMILES
CC(=O)/C=C/C1C2(CCCC(C2C(C(C1(C)O)OC(=O)C)O)(C)C)C
InChI
InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(23)17(20(14,6)24)25-13(2)22/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+
InChIKey
ZFSCNCIWZXOGNL-CMDGGOBGSA-N
Compound name
[1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

352.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 179.3
[M+Na]+ 375.21420 185.2
[M-H]- 351.21770 180.2
[M+NH4]+ 370.25880 198.6
[M+K]+ 391.18814 182.8
[M+H-H2O]+ 335.22224 176.7
[M+HCOO]- 397.22318 189.0
[M+CH3COO]- 411.23883 212.6
[M+Na-2H]- 373.19965 178.7
[M]+ 352.22443 178.4
[M]- 352.22553 178.4
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

patents stripe