CID 44237363

3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)O)O)/C)/C
InChI
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
JJPMVSRTRMLHST-KLGGLCJPSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

584.423 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 235.5
[M+Na]+ 607.41222 240.1
[M+NH4]+ 602.45682 235.3
[M+K]+ 623.38616 236.8
[M-H]- 583.41572 231.9
[M+Na-2H]- 605.39767 238.9
[M]+ 584.42245 234.7
[M]- 584.42355 234.7
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.