CID 131751709

6a,7b,8a-trihydroxy-14,15-dinor-11-labden-13-one

Structural Information

Molecular Formula
C18H30O4
SMILES
CC(=O)/C=C/C1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C
InChI
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+
InChIKey
GUVJPXABQYFWPD-BQYQJAHWSA-N
Compound name
(E)-4-(2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 171.5
[M+Na]+ 333.20364 178.0
[M-H]- 309.20714 171.4
[M+NH4]+ 328.24824 192.0
[M+K]+ 349.17758 174.3
[M+H-H2O]+ 293.21168 169.1
[M+HCOO]- 355.21262 181.0
[M+CH3COO]- 369.22827 202.6
[M+Na-2H]- 331.18909 172.0
[M]+ 310.21387 167.9
[M]- 310.21497 167.9
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.