CID 18008143

(6b,7b,13r)-6,7-diacetoxy-8,14-labdadiene-13-ol

Structural Information

Molecular Formula
C24H38O5
SMILES
CC1=C(C2(CCCC(C2C(C1OC(=O)C)OC(=O)C)(C)C)C)CCC(C)(C=C)O
InChI
InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3
InChIKey
JVKGUKYXQMTNOK-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

406.2719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 195.4
[M+Na]+ 429.26112 200.2
[M-H]- 405.26462 197.2
[M+NH4]+ 424.30572 211.3
[M+K]+ 445.23506 198.0
[M+H-H2O]+ 389.26916 191.6
[M+HCOO]- 451.27010 205.3
[M+CH3COO]- 465.28575 226.8
[M+Na-2H]- 427.24657 194.1
[M]+ 406.27135 198.1
[M]- 406.27245 198.1
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