CID 129626738

Labda-7,13(16),14-triene

Structural Information

Molecular Formula
C20H32
SMILES
CC1=CC[C@@H]2[C@@]([C@H]1CCC(=C)C=C)(CCCC2(C)C)C
InChI
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,10,17-18H,1-2,8-9,11-14H2,3-6H3/t17-,18-,20+/m0/s1
InChIKey
KRSHQVOXPYIJQR-CMKODMSKSA-N
Compound name
(4aS,8S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylidenepent-4-enyl)-1,2,3,4a,5,8-hexahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

272.2504 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 167.4
[M+Na]+ 295.23962 172.6
[M-H]- 271.24312 170.7
[M+NH4]+ 290.28422 189.2
[M+K]+ 311.21356 167.8
[M+H-H2O]+ 255.24766 162.2
[M+HCOO]- 317.24860 181.7
[M+CH3COO]- 331.26425 205.2
[M+Na-2H]- 293.22507 168.0
[M]+ 272.24985 163.9
[M]- 272.25095 163.9
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

patents stripe