CID 6436043

Vitamin a2

Structural Information

Molecular Formula
C20H28O
SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
InChI
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKey
XWCYDHJOKKGVHC-OVSJKPMPSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

116
References

3271
Patents

284.21402 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.22130 171.6
[M+Na]+ 307.20324 176.7
[M-H]- 283.20674 172.9
[M+NH4]+ 302.24784 189.3
[M+K]+ 323.17718 170.9
[M+H-H2O]+ 267.21128 166.4
[M+HCOO]- 329.21222 188.7
[M+CH3COO]- 343.22787 201.7
[M+Na-2H]- 305.18869 170.1
[M]+ 284.21347 170.3
[M]- 284.21457 170.3
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