CID 443487

Taxa-4(20),11(12)-dien-5alpha,13alpha-diol

Structural Information

Molecular Formula
C20H32O2
SMILES
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C
InChI
InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1
InChIKey
VTDWDDILICLAEK-RDGCENLJSA-N
Compound name
(1R,3S,5S,8R,13S)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-5,13-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

304.24023 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 189.3
[M+Na]+ 327.22945 193.7
[M-H]- 303.23295 189.5
[M+NH4]+ 322.27405 198.5
[M+K]+ 343.20339 191.8
[M+H-H2O]+ 287.23749 185.4
[M+HCOO]- 349.23843 192.2
[M+CH3COO]- 363.25408 232.6
[M+Na-2H]- 325.21490 185.1
[M]+ 304.23968 186.2
[M]- 304.24078 186.2
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