CID 171118831

2-(4-hydroxy-3-methylbut-2-enyl)-7,8,7',8'-tetrahydro-epsilon,psi-carotene

Structural Information

Molecular Formula
C45H68O
SMILES
CC1=CCC(C(C1CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
InChIKey
DWFSIGAGLBDXKW-HHYHVSHPSA-N
Compound name
(E)-4-[5-[(3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,5,7,9,11,13,15,19,23-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.52704 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.53432 249.2
[M+Na]+ 647.51626 262.9
[M-H]- 623.51976 245.4
[M+NH4]+ 642.56086 258.6
[M+K]+ 663.49020 265.2
[M+H-H2O]+ 607.52430 251.7
[M+HCOO]- 669.52524 251.0
[M+CH3COO]- 683.54089 271.8
[M+Na-2H]- 645.50171 239.3
[M]+ 624.52649 247.1
[M]- 624.52759 247.1
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

No patent data available for this compound.