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]+ 623.518626 243.9
[M+Na]+ 645.500568 258.5
[M-H]- 621.504074 244.8
[M+NH4]+ 640.545173 257.7
[M+K]+ 661.474508 263.6
[M+H-H2O]+ 605.508610 245.0
[M+HCOO]- 667.509551 238.8
[M+CH3COO]- 681.525201 268.8
[M+Na-2H]- 643.486016 236.2
[M]+ 622.51080142 243.2
[M]- 622.51189858 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.