CID 3009624

(7-alpha,8xi,14beta)-7,8:13,14-diepoxyabietan-18-oic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)[C@@]12CC[C@@H]3[C@]4(CCC[C@@]([C@@H]4C[C@@H]5C3([C@@H]1O2)O5)(C)C(=O)O)C
InChI
InChI=1S/C20H30O4/c1-11(2)19-9-6-12-17(3)7-5-8-18(4,16(21)22)13(17)10-14-20(12,23-14)15(19)24-19/h11-15H,5-10H2,1-4H3,(H,21,22)/t12-,13-,14-,15-,17-,18-,19+,20?/m1/s1
InChIKey
GXWXWLWIAJYUMM-BLIDRFSISA-N
Compound name
(3R,5R,6R,10S,11R,14S,16R)-6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 186.1
[M+Na]+ 357.20364 191.6
[M-H]- 333.20714 191.8
[M+NH4]+ 352.24824 195.6
[M+K]+ 373.17758 196.0
[M+H-H2O]+ 317.21168 182.1
[M+HCOO]- 379.21262 186.3
[M+CH3COO]- 393.22827 192.5
[M+Na-2H]- 355.18909 188.9
[M]+ 334.21387 190.8
[M]- 334.21497 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.