CID 129900393

Dihydroisopentenyldehydrorhodopin

Structural Information

Molecular Formula
C45H66O
SMILES
CC(=CCC/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)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C
InChI
InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
InChIKey
DBNMXBPBTSCRMV-DHRLHYKWSA-N
Compound name
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

622.51135 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.51863 247.8
[M+Na]+ 645.50057 254.0
[M+NH4]+ 640.54517 251.9
[M+K]+ 661.47451 252.5
[M-H]- 621.50407 244.9
[M+Na-2H]- 643.48602 251.4
[M]+ 622.51080 248.3
[M]- 622.51190 248.3
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

No patent data available for this compound.