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
3
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 243.9
[M+Na]+ 645.50057 258.5
[M-H]- 621.50407 244.8
[M+NH4]+ 640.54517 257.7
[M+K]+ 661.47451 263.6
[M+H-H2O]+ 605.50861 245.0
[M+HCOO]- 667.50955 238.8
[M+CH3COO]- 681.52520 268.8
[M+Na-2H]- 643.48602 236.2
[M]+ 622.51080 243.2
[M]- 622.51190 243.2
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.