CID 154824255

5,9-dihydroxycasbene

Structural Information

Molecular Formula
C20H32O2
SMILES
C/C/1=C\CC(/C(=C/CC(/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)O)/C)O
InChI
InChI=1S/C20H32O2/c1-13-6-9-16-17(20(16,4)5)12-15(3)19(22)11-8-14(2)18(21)10-7-13/h7-8,12,16-19,21-22H,6,9-11H2,1-5H3/b13-7+,14-8+,15-12+/t16-,17+,18?,19?/m0/s1
InChIKey
GJAXTHSJTDLRTP-YTHUXUQLSA-N
Compound name
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 166.4
[M+Na]+ 327.22945 175.5
[M-H]- 303.23295 168.5
[M+NH4]+ 322.27405 177.3
[M+K]+ 343.20339 172.5
[M+H-H2O]+ 287.23749 166.2
[M+HCOO]- 349.23843 181.1
[M+CH3COO]- 363.25408 202.4
[M+Na-2H]- 325.21490 166.3
[M]+ 304.23968 165.8
[M]- 304.24078 165.8
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.