CID 6444994

5,6-epoxyvitamin a

Structural Information

Molecular Formula
C20H26O3
SMILES
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12C(CC=CC1(O2)C)(C)C
InChI
InChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
InChIKey
DDGZNINTWKHRFC-WEDZBJJJSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

314.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.195476 175.2
[M+Na]+ 337.177418 182.8
[M-H]- 313.180924 179.2
[M+NH4]+ 332.222023 190.0
[M+K]+ 353.151358 180.4
[M+H-H2O]+ 297.185460 172.4
[M+HCOO]- 359.186401 188.3
[M+CH3COO]- 373.202051 206.9
[M+Na-2H]- 335.162866 178.0
[M]+ 314.18765142 179.7
[M]- 314.18874858 179.7
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

patents stripe