CID 13996077

Sterebin g

Structural Information

Molecular Formula
C20H34O5
SMILES
CC1(CCCC2(C1C(C(C(C2/C=C/C(=C)C(CO)O)(C)O)O)O)C)C
InChI
InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+
InChIKey
VJXXTZUXTRIHAZ-BQYQJAHWSA-N
Compound name
4-[(E)-4,5-dihydroxy-3-methylidenepent-1-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

354.24063 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.247906 184.9
[M+Na]+ 377.229848 189.3
[M-H]- 353.233354 181.5
[M+NH4]+ 372.274453 201.9
[M+K]+ 393.203788 185.1
[M+H-H2O]+ 337.237890 183.2
[M+HCOO]- 399.238831 189.7
[M+CH3COO]- 413.254481 207.6
[M+Na-2H]- 375.215296 182.6
[M]+ 354.24008142 179.4
[M]- 354.24117858 179.4
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